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Compound Detail

CHEMBL307665

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Cn1c2c(c(CO)c1C1CC1)C(=O)C(N1CC1)=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307665
Phase Preclinical
Structure Type MOL
InChI Key MIKZOGVQTDAKLU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
0.97
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.83
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 C15H16N2O3
MW 272.30
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.44

Activity Summary

IC50 3 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.75 6.75 180.0 1
HT-29
CHEMBL384
 IC50 6.15 6.15 715.0 1
BE
CHEMBL614798
 IC50 4.86 4.86 13770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 180.0 nM 6.75 Chemosensitivity against DT-diaphorase rich A549 cell lines 10514277
HT-29 IC50 = 715.0 nM 6.15 Chemosensitivity against DT-diaphorase rich H29 cell lines 10514277
BE IC50 = 13770.0 nM 4.86 Chemosensitivity against DT-diaphorase deficient BEcell lines 10514277

Literature References

PubMed DOI Target Context # Activities
9240349 10.1021/jm9608422 Mus musculus 12
10514277 10.1021/jm991063z NAD(P)H dehydrogenase [quinone] 1 3
10514277 10.1021/jm991063z Unchecked 3
9240349 10.1021/jm9608422 V79 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