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Compound Detail

CHEMBL1983006

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COc1cc(C(=O)O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1

Basic Information

ChEMBL ID CHEMBL1983006
Phase Preclinical
Structure Type MOL
InChI Key YBQVRQQJXBGPTB-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

347.7
MW (Da)
2.35
ALogP
6
HBA
3
HBD
137.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10ClN5O4
MW 347.72
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.59

Activity Summary

Ki 8 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
Ki 7.1 7.1 79.4 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.8 5.8 1584.9 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 5.5 5.5 3162.3 1
Aurora kinase A
CHEMBL4722
Ki 5.5 5.5 3162.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 5.3 5.3 5011.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.3 5.3 5011.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine