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Compound Detail

CHEMBL179385

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NC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2c1CCc1n[nH]cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179385
Phase Preclinical
Structure Type MOL
InChI Key LUMYIBLGYSVYOS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.3
MW (Da)
2.36
ALogP
5
HBA
2
HBD
98.8
PSA (Ų)
0.75
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 C16H12F3N5O2
MW 363.30
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 510.0 nM 6.29 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