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Compound Detail

CHEMBL372467

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CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2C(=O)CNC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372467
Phase Preclinical
Structure Type MOL
InChI Key XFFCUJYCBFPUOA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.09
ALogP
4
HBA
3
HBD
107.2
PSA (Ų)
0.72
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 C18H19N5O3
MW 353.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.91 6.91 124.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 124.0 nM 6.91 Inhibition of cyclin dependent kinase 2-cyclin A 15828833

Literature References

PubMed DOI Target Context # Activities
15828833 10.1021/jm0408870 ADMET 2
15828833 10.1021/jm0408870 Cyclin-dependent kinase 2/cyclin A 1
15828833 10.1021/jm0408870 A2780 1
15828833 10.1021/jm0408870 Homo sapiens 1

Data from ChEMBL 36 via Core Engine