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Compound Detail

CHEMBL74816

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Cn1cc(CO)c2c1C(=O)C=C(N1CC1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74816
Phase Preclinical
Structure Type MOL
InChI Key USDGEBQRMOVMBD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

232.2
MW (Da)
0.10
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.73
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 C12H12N2O3
MW 232.24
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.46

Activity Summary

IC50 3 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.48 7.48 33.0 1
HT-29
CHEMBL384
 IC50 7.41 7.41 39.0 1
BE
CHEMBL614798
 IC50 4.66 4.66 21710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 33.0 nM 7.48 Chemosensitivity against DT-diaphorase rich A549 cell lines 10514277
HT-29 IC50 = 39.0 nM 7.41 Chemosensitivity against DT-diaphorase rich H29 cell lines 10514277
BE IC50 = 21710.0 nM 4.66 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
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