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Compound Detail

CHEMBL165170

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O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1N1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL165170
Phase Preclinical
Structure Type MOL
InChI Key RSYJUVNYZCKTKR-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
2.82
ALogP
3
HBA
0
HBD
40.4
PSA (Ų)
0.39
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 C18H12N2O2
MW 288.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.04

Activity Summary

IC50 4 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.1 6.1 791.0 2
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2532.0 1
OVCAR-3
CHEMBL614213
 IC50 5.1 5.1 7911.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 791.0 nM 6.1 Tested against L1210 sensitive murine leukemia cells by MTT tetrazolium dye assa... 8459403
L1210 IC50 = 791.0 nM 6.1 Tested against L1210 resistant murine leukemia cells by MTT tetrazolium dye assa... 8459403
Unchecked IC50 = 2532.0 nM 5.6 Tested against UACC375 human melanoma cancer cells by sulforhodamine B (SRB) ass... 8459403
OVCAR-3 IC50 = 7911.0 nM 5.1 Tested against OVCAR-3 human ovarian cancer cells by sulforhodamine B (SRB) 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

Data from ChEMBL 36 via Core Engine