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Compound Detail

CHEMBL388378

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COC1=CC(=O)c2ccc(C)nc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388378
Phase Preclinical
Structure Type MOL
InChI Key QNPULXSZXDVOJE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

203.2
MW (Da)
1.30
ALogP
4
HBA
0
HBD
56.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9NO3
MW 203.20
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.99

Activity Summary

IC50 2 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 5.37 5.37 4260.0 1
P388
CHEMBL389
 IC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 4260.0 nM 5.37 Antiproliferative activity against human SK-N-MC cells by MTT assay 17904844
P388 IC50 = 6100.0 nM 5.21 Antiproliferative activity against mouse P388 cells by MTT assay 17904844

Literature References

PubMed DOI Target Context # Activities
17035024 10.1016/j.bmc.2006.09.039 ADMET 5
17904844 10.1016/j.bmcl.2007.09.040 P388 1
17904844 10.1016/j.bmcl.2007.09.040 SK-N-MC 1
17904844 10.1016/j.bmcl.2007.09.040 No relevant target 1

Data from ChEMBL 36 via Core Engine