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Compound Detail

CHEMBL166191

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O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1Cc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL166191
Phase Preclinical
Structure Type MOL
InChI Key KBZFSIBOBYMSKS-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.18
ALogP
3
HBA
0
HBD
50.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14N2O2
MW 338.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.88

Activity Summary

IC50 4 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12032.0 1
OVCAR-3
CHEMBL614213
 IC50 4.76 4.76 17380.0 1
L1210
CHEMBL386
 IC50 4.57 4.57 26738.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12032.0 nM 4.92 Tested against UACC375 human melanoma cancer cells by sulforhodamine B (SRB) ass... 8459403
OVCAR-3 IC50 = 17380.0 nM 4.76 Tested against OVCAR-3 human ovarian cancer cells by sulforhodamine B (SRB) assa... 8459403
L1210 IC50 = 26738.0 nM 4.57 Tested against L1210 sensitive murine leukemia cells by MTT tetrazolium dye assa... 8459403
L1210 IC50 = 26740.0 nM 4.57 Tested against L1210 resistant murine leukemia cells by MTT tetrazolium dye assa... 8459403

Literature References

PubMed DOI Target Context # Activities
8459403 10.1021/jm00058a014 Unchecked 2
8459403 10.1021/jm00058a014 L1210 2
8459403 10.1021/jm00058a014 OVCAR-3 1
8459403 10.1021/jm00058a014 NON-PROTEIN TARGET 1
8459403 10.1021/jm00058a014 ADMET 1

Data from ChEMBL 36 via Core Engine