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Compound Detail

CHEMBL142242

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Cc1c2cnccc2c(CO)c2[nH]c3ccc(O)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142242
Phase Preclinical
Structure Type MOL
InChI Key UJRMEHZNDPATBF-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
3.38
ALogP
3
HBA
3
HBD
69.1
PSA (Ų)
0.50
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 C17H14N2O2
MW 278.31
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness 0.89

Activity Summary

IC50 4 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.02 6.02 950.0 1
NCI-H358
CHEMBL614135
 IC50 5.82 5.82 1500.0 1
NCI-H69
CHEMBL614805
 IC50 5.8 5.8 1600.0 1
NCI-H417
CHEMBL613517
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 950.0 nM 6.02 Cytotoxicity against H 460 human lung cancer cell line 1479585
NCI-H358 IC50 = 1500.0 nM 5.82 Cytotoxicity against H 358 human lung cancer cell line 1479585
NCI-H69 IC50 = 1600.0 nM 5.8 Cytotoxicity against H69 human lung cancer cell line 1479585
NCI-H417 IC50 = 1800.0 nM 5.75 Cytotoxicity against N 417 human lung cancer cell line 1479585

Literature References

PubMed DOI Target Context # Activities
1479585 10.1021/jm00104a011 NCI-H69 1
1479585 10.1021/jm00104a011 NCI-H417 1
1479585 10.1021/jm00104a011 NCI-H460 1
1479585 10.1021/jm00104a011 NCI-H358 1

Data from ChEMBL 36 via Core Engine