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Compound Detail

CHEMBL368433

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COc1ccc(-n2nc(C(=O)O)c3ccc4[nH]ncc4c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368433
Phase Preclinical
Structure Type MOL
InChI Key VRMCCAPNDOJKRZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
2.61
ALogP
5
HBA
2
HBD
93.0
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 C16H12N4O3
MW 308.30
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 210.0 nM 6.68 Inhibition of Cyclin A-cyclin-dependent kinase 2 15713378

Literature References

PubMed DOI Target Context # Activities
15713378 10.1016/j.bmcl.2005.01.023 Cyclin-dependent kinase 2/cyclin A 1
15713378 10.1016/j.bmcl.2005.01.023 A2780 1

Data from ChEMBL 36 via Core Engine