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Compound Detail

CHEMBL164825

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O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1Cc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164825
Phase Preclinical
Structure Type MOL
InChI Key PPILGWZSFNLORG-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 -0.71

Activity Summary

IC50 4 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.73 5.65 1872.0 2
OVCAR-3
CHEMBL614213
 IC50 5.1 5.1 8021.0 1
Unchecked
CHEMBL612545
 IC50 4.95 4.95 11363.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1872.0 nM 5.73 Tested against L1210 sensitive murine leukemia cells by MTT tetrazolium dye assa... 8459403
L1210 IC50 = 2674.0 nM 5.57 Tested against L1210 resistant murine leukemia cells by MTT tetrazolium dye assa... 8459403
OVCAR-3 IC50 = 8021.0 nM 5.1 Tested against OVCAR-3 human ovarian cancer cells by sulforhodamine B (SRB) assa... 8459403
Unchecked IC50 = 11363.0 nM 4.95 Tested against UACC375 human melanoma cancer cells by sulforhodamine B (SRB) ass... 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