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Compound Detail

CHEMBL380656

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CN1C(=O)c2c(c3c4cc(O)ccc4[nH]c3c3ccccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380656
Phase Preclinical
Structure Type MOL
InChI Key DIWDCGUMOQYNMI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
3.41
ALogP
3
HBA
2
HBD
73.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12N2O3
MW 316.32
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness 0.49

Activity Summary

IC50 3 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.79 5.79 1640.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1
CEM/C2
CHEMBL612406
 IC50 5.38 5.38 4170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 1640.0 nM 5.79 Cytotoxicity against human leukemic CEM cell line 16420063
Unchecked IC50 = 2500.0 nM 5.6 Relative resistance index (IC50-CEMC2/IC50 CEM) 16420063
CEM/C2 IC50 = 4170.0 nM 5.38 Cytotoxicity against camptothecin-resistant human leukemic CEMC2 cell line 16420063

Literature References

PubMed DOI Target Context # Activities
16420063 10.1021/jm050945x Unchecked 2
16420063 10.1021/jm050945x CEM/C2 1
16420063 10.1021/jm050945x CCRF-CEM 1
16420063 10.1021/jm050945x Cyclin-dependent kinase 5/CDK5 activator 1 1
16420063 10.1021/jm050945x Glycogen synthase kinase-3 1

Data from ChEMBL 36 via Core Engine