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Nowadays, several rules and equations are commonly used for the description of the "attractiveness" of molecules for successive research in medicinal chemistry. One of them is the quantitative estimate of drug-likeness(QED) parameter proposed by Bickerton et al in 2012. It is a desirability function of several parameters: molecular weight, octanol-water partition coefficient, polar surface area, number of hydrogen bond donors and acceptors, number of rotatable bonds, number of aromatic rings, and number of chemical alerts(undesirable structural fragments). QED parameter is also known as a measure of the “chemical beauty” of the molecule and can take values from 0 to 1. More than 75% of orally bioavailable drugs have QED values greater than 0.50 and their median value is 0.65 (Warner et al). Also, it was proved that drugs with high QED values have greater absorption and bioavailability score(T.J. Ritchie et al). So this parameter can be used for the prediction of important pharmacological properties of potential hits for HTS.
We offer a library of “chemically beautiful” bioactive compounds, where we have selected 5405 compounds with QED values greater than 0.70 and sub-ten micromolar activity coefficient values.
Related terms: G protein-coupled receptor, GPCR, carbonic anhydrase, ligand-gated ion channels, catecholamine turnover, receptor tyrosine kinase, RTK, nRTK, eicosanoid turnover
Distribution of molecules from the QED Bioactive library according to their QEDw.
QEDw = 0.92 EBC-08260
QEDw = 0.87 EBC-03738
QEDw = 0.72 EBC-44086
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NoteAll the compounds with solubility below 10 mM are shipped as 2 mM solutions.
G protein-coupled receptors
749
749
Number of compounds
749
Carbonic anhydrases
400
400
Number of compounds
400
Ligand-gated ion channels
149
149
Number of compounds
149
Catecholamine turnover
93
93
Number of compounds
93
Receptor tyrosine kinases (RTKs)
91
91
Number of compounds
91
Non-receptor tyrosine kinases (nRTKs)
86
86
Number of compounds
86
Eicosanoid turnover
80
80
Number of compounds
80
Voltage-gated ion channels
77
77
Number of compounds
77
1.-.-.- Oxidoreductases
76
76
Number of compounds
76
Steroid hormone receptors
76
76
Number of compounds
76
SLC6 neurotransmitter transporter family
68
68
Number of compounds
68
Cytochrome P450
62
62
Number of compounds
62
Potassium channels
59
59
Number of compounds
59
Hydrolases
57
57
Number of compounds
57
Acetylcholine turnover
48
48
Number of compounds
48
Mitogen-activated protein kinases (MAP kinases)
41
41
Number of compounds
41
Sigma receptors
40
40
Number of compounds
40
CAMK: Calcium/calmodulin-dependent protein kinases
34
34
Number of compounds
34
SLC superfamily of solute carriers
33
33
Number of compounds
33
Orphan and other 7TM receptors
28
28
Number of compounds
28
MG: Metallo (M) Peptidases
23
23
Number of compounds
23
ATP-binding cassette transporter family
22
22
Number of compounds
22
Poly ADP-ribose polymerases
22
22
Number of compounds
22
Chloride channels
21
21
Number of compounds
21
Chromatin modifying enzymes
21
21
Number of compounds
21
CAMK-like (CAMKL) family
19
19
Number of compounds
19
Nuclear hormone receptors
19
19
Number of compounds
19
MA: Metallo (M) Peptidases
18
18
Number of compounds
18
CK1: Casein kinase 1
17
17
Number of compounds
17
AGC: Containing PKA, PKG, PKC families
16
16
Number of compounds
16
SLC22 family of organic cation and anion transporters
15
15
Number of compounds
15
CMGC: Containing CDK, MAPK, GSK3, CLK families
15
15
Number of compounds
15
Endocannabinoid turnover
15
15
Number of compounds
15
Cyclin-dependent kinase (CDK) family
14
14
Number of compounds
14
STE20 family
14
14
Number of compounds
14
IKK family
14
14
Number of compounds
14
CA: Cysteine (C) Peptidases
13
13
Number of compounds
13
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family
12
12
Number of compounds
12
Cyclic nucleotide turnover/signalling
12
12
Number of compounds
12
DMPK family
11
11
Number of compounds
11
Aryl hydrocarbon receptor complex
11
11
Number of compounds
11
Glycogen synthase kinase (GSK) family
9
9
Number of compounds
9
Glycerophospholipid turnover
9
9
Number of compounds
9
SC: Serine (S) Peptidases
9
9
Number of compounds
9
NADPH oxidases
8
8
Number of compounds
8
PA: Serine (S) Peptidases
8
8
Number of compounds
8
L-Arginine turnover
7
7
Number of compounds
7
1.13.11.- Dioxygenases
6
6
Number of compounds
6
RSK family
6
6
Number of compounds
6
Alpha kinase family
6
6
Number of compounds
6
Bromodomain-containing proteins
6
6
Number of compounds
6
Pattern recognition receptors
6
6
Number of compounds
6
Carrier proteins
5
5
Number of compounds
5
Receptor serine/threonine kinase (RSTK) family
5
5
Number of compounds
5
Aurora kinase (Aur) family
5
5
Number of compounds
5
STE: Homologs of yeast Sterile 7, Sterile 11, Sterile 20 kinases
5
5
Number of compounds
5
MAPK-Activated Protein Kinase (MAPKAPK) family
5
5
Number of compounds
5
3.2.1.- Glycosidases
4
4
Number of compounds
4
Tubulins
4
4
Number of compounds
4
CD: Cysteine (C) Peptidases
4
4
Number of compounds
4
Heat shock proteins
4
4
Number of compounds
4
Leucine-rich repeat kinase (LRRK) family
4
4
Number of compounds
4
Phosphatidyl inositol 3' kinase-related kinases (PIKK) family
4
4
Number of compounds
4
5.2.-.- Cis-trans-isomerases
3
3
Number of compounds
3
AA: Aspartic (A) Peptidases
3
3
Number of compounds
3
G protein-coupled receptor kinases (GRKs)
3
3
Number of compounds
3
Lipid modifying kinases
3
3
Number of compounds
3
Protein kinase C (PKC) family
3
3
Number of compounds
3
LIM domain kinase (LISK) family
3
3
Number of compounds
3
Transcription factors
3
3
Number of compounds
3
1.14.13.9 Kynurenine 3-monooxygenase
2
2
Number of compounds
2
1.4.3.13 Lysyl oxidases
2
2
Number of compounds
2
2.6.1.42 Branched-chain-amino-acid transaminase
2
2
Number of compounds
2
Atypical
2
2
Number of compounds
2
Bromodomain kinase (BRDK) family
2
2
Number of compounds
2
Catalytic receptors
2
2
Number of compounds
2
Ceramide turnover
2
2
Number of compounds
2
Mixed Lineage Kinase (MLK) family
2
2
Number of compounds
2
Immunoglobulin like domain containing proteins
2
2
Number of compounds
2
IRE family
2
2
Number of compounds
2
Lanosterol biosynthesis pathway
2
2
Number of compounds
2
MC: Metallo (M) Peptidases
2
2
Number of compounds
2
RAF family
2
2
Number of compounds
2
NIMA (never in mitosis gene a)- related kinase (NEK) family
2
2
Number of compounds
2
Casein kinase 2 (CK2) family
2
2
Number of compounds
2
Polo-like kinase (PLK) family
2
2
Number of compounds
2
2.1.1.- Methyltransferases
1
1
Number of compounds
1
2.3.1.- Acyltransferases
1
1
Number of compounds
1
Adenosine turnover
1
1
Number of compounds
1
Haspin family
1
1
Number of compounds
1
Fatty acid-binding proteins
1
1
Number of compounds
1
Mitochondrial-associated proteins
1
1
Number of compounds
1
SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)
1
1
Number of compounds
1
Sphingosine 1-phosphate turnover
1
1
Number of compounds
1
Interleukin-1 receptor-associated kinase (IRAK) family
1
1
Number of compounds
1
Inositol phosphate turnover
1
1
Number of compounds
1
Viral protein targets
1
1
Number of compounds
1
MH: Metallo (M) Peptidases
1
1
Number of compounds
1
Other ion channels
1
1
Number of compounds
1
P-type ATPases
1
1
Number of compounds
1
P2C P-type ATPases
1
1
Number of compounds
1
SB: Serine (S) Peptidases
1
1
Number of compounds
1
SLC17 phosphate and organic anion transporter family
1
1
Number of compounds
1
SLC2 family of hexose and sugar alcohol transporters
1
1
Number of compounds
1
SLC5 family of sodium-dependent glucose transporters
1
1
Number of compounds
1
WEE family
1
1
Number of compounds
1
EBCL-0006