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Compound Detail

CHEMBL77393

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COC1=CC(=O)c2c(c(COC(N)=O)c(C(C)C)n2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77393
Phase Preclinical
Structure Type MOL
InChI Key WRANDDDLZFGJDA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
1.65
ALogP
6
HBA
1
HBD
100.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O5
MW 306.32
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.78

Activity Summary

IC50 3 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.87 5.87 1340.0 1
HT-29
CHEMBL384
 IC50 5.68 5.68 2070.0 1
BE
CHEMBL614798
 IC50 5.42 5.42 3810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1340.0 nM 5.87 Chemosensitivity against DT-diaphorase rich A549 cell lines 10514277
HT-29 IC50 = 2070.0 nM 5.68 Chemosensitivity against DT-diaphorase rich H29 cell lines 10514277
BE IC50 = 3810.0 nM 5.42 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