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Compound Detail

CHEMBL341425

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Cn1c(/C=C/CO)cc2c1C(=O)C=C(N1CC1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341425
Phase Preclinical
Structure Type MOL
InChI Key ISUMFBZQNMVQAZ-NSCUHMNNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
0.61
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O3
MW 258.28
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.80

Activity Summary

IC50 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.55 6.55 280.0 1
HT-29
CHEMBL384
 IC50 6.0 6.0 1000.0 1
BE
CHEMBL614798
 IC50 4.72 4.72 18840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 280.0 nM 6.55 Chemosensitivity against DT-diaphorase rich A549 cell lines 10514277
HT-29 IC50 = 1000.0 nM 6.0 Chemosensitivity against DT-diaphorase rich H29 cell lines 10514277
BE IC50 = 18840.0 nM 4.72 Chemosensitivity against DT-diaphorase deficient BEcell lines 10514277

Literature References

PubMed DOI Target Context # Activities
10514277 10.1021/jm991063z NAD(P)H dehydrogenase [quinone] 1 3
10514277 10.1021/jm991063z Unchecked 3
10514277 10.1021/jm991063z A549 1
10514277 10.1021/jm991063z HT-29 1
10514277 10.1021/jm991063z BE 1
10514277 10.1021/jm991063z NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine