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Quick search ChEMBL 36
Compound Detail

CHEMBL359999

GW801372X
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COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL359999
Name GW801372X
Phase Preclinical
Structure Type MOL
InChI Key XSJMSGALWUODPK-UHFFFAOYSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.95
ALogP
8
HBA
1
HBD
86.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N6O2
MW 348.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.24

Activity Summary

IC50 3 meas. best 7.9
Ki 3 meas. best 8.0
EC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 8.0 8.0 10.0 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 8.0 8.0 10.0 1
Cyclin-dependent kinase 4
CHEMBL331
 Ki 8.0 8.0 10.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.9 7.9 12.6 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.8 7.8 15.8 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 7.7 7.7 19.9 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.2 7.2 63.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta Ki = 10.0 nM 8.0 Binding affinity for human glycogen synthase kinase 3 beta 15341487
Cyclin-dependent kinase 2 Ki = 10.0 nM 8.0 Binding affinity for human cyclin-dependent kinase 2 15341487
Cyclin-dependent kinase 4 Ki = 10.0 nM 8.0 Binding affinity for human cyclin-dependent kinase 4 15341487
Glycogen synthase kinase-3 beta IC50 = 12.59 nM 7.9 Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-A... 31846577
Cyclin-dependent kinase 2 IC50 = 15.85 nM 7.8 Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-G... 31846577
Cyclin-dependent kinase 4 IC50 = 19.95 nM 7.7 Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-G... 31846577
Trypanosoma brucei brucei EC50 = 63.1 nM 7.2 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 blood str... 31846577

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase ABL1 14
- 10.6019/CHEMBL1961873 Epidermal growth factor receptor 10
- 10.6019/CHEMBL1961873 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL1961873 Platelet-derived growth factor receptor alpha 8
- 10.6019/CHEMBL1961873 Proto-oncogene tyrosine-protein kinase receptor Ret 6
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase alpha-5 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase alpha-4 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase beta-1 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase MRCK beta 2
- 10.6019/CHEMBL1961873 cAMP-dependent protein kinase catalytic subunit alpha 2
- 10.6019/CHEMBL1961873 G protein-coupled receptor kinase 6 2
- 10.6019/CHEMBL1961873 RAC-gamma serine/threonine-protein kinase 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase D3 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase D2 2

Data from ChEMBL 36 via Core Engine