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Compound Detail

CHEMBL3765826

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O=C(NNC(=O)c1ccccc1O)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3765826
Phase Preclinical
Structure Type MOL
InChI Key UVNIRRZVYICNNJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.4
MW (Da)
3.17
ALogP
6
HBA
6
HBD
156.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17N5O5
MW 455.43
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.05 8.05 8.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 8.913 nM 8.05 Inhibition of CDK2/Cyclin E (unknown origin) 26741853

Literature References

PubMed DOI Target Context # Activities
26741853 10.1016/j.ejmech.2015.12.023 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine