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Compound Detail

CHEMBL425975

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Nc1n[nH]c(N)c1/N=N/c1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425975
Phase Preclinical
Structure Type MOL
InChI Key QJCGRMZIBAHDTD-BUHFOSPRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

246.2
MW (Da)
1.69
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10N6O2
MW 246.23
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.68

Activity Summary

IC50 1 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 28000.0 nM 4.55 Inhibition of CDK2/Cyclin E in presence of 15 uM ATP 17064068

Literature References

PubMed DOI Target Context # Activities
17064068 10.1021/jm0605740 MCF7 2
17064068 10.1021/jm0605740 HOS 2
17064068 10.1021/jm0605740 G-361 2
17064068 10.1021/jm0605740 K562 2
17064068 10.1021/jm0605740 Cyclin-dependent kinase 2/cyclin E 1

Data from ChEMBL 36 via Core Engine