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Compound Detail

CHEMBL434285

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O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1c1ncc[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434285
Phase Preclinical
Structure Type MOL
InChI Key WXKNUFXBBNOMTM-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

313.3
MW (Da)
3.52
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.43
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 C19H11N3O2
MW 313.32
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.44

Activity Summary

IC50 4 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.83 6.755 148.0 2
Unchecked
CHEMBL612545
 IC50 5.79 5.79 1622.0 1
OVCAR-3
CHEMBL614213
 IC50 5.61 5.61 2434.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 148.0 nM 6.83 Tested against L1210 resistant murine leukemia cells by MTT tetrazolium dye assa... 8459403
L1210 IC50 = 207.0 nM 6.68 Tested against L1210 sensitive murine leukemia cells by MTT tetrazolium dye assa... 8459403
Unchecked IC50 = 1622.0 nM 5.79 Tested against UACC375 human melanoma cancer cells by sulforhodamine B (SRB) ass... 8459403
OVCAR-3 IC50 = 2434.0 nM 5.61 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