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Compound Detail

CHEMBL308775

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Cc1c(CO)c2c(n1C)C(=O)C=C(N1CC1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308775
Phase Preclinical
Structure Type MOL
InChI Key LDSQXGIATHPLNJ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
0.40
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.77
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 C13H14N2O3
MW 246.27
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.39

Activity Summary

IC50 7 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.75 7.75 18.0 2
HT-29
CHEMBL384
 IC50 7.21 7.21 62.0 1
A549
CHEMBL392
 IC50 7.16 7.16 69.0 1
NCI-H596
CHEMBL612256
 IC50 5.04 5.04 9220.0 2
BE
CHEMBL614798
 IC50 4.73 4.73 18690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 18.0 nM 7.75 Cytotoxic activity against non-small cell lung cancer cell line (NSCLC) H460 was... 9871615
NCI-H460 IC50 = 18.0 nM 7.75 Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H460 cell line... 9822546
HT-29 IC50 = 62.0 nM 7.21 Chemosensitivity against DT-diaphorase rich H29 cell lines 10514277
A549 IC50 = 69.0 nM 7.16 Chemosensitivity against DT-diaphorase rich A549 cell lines 10514277
NCI-H596 IC50 = 9220.0 nM 5.04 Cytotoxic activity against non-small cell lung cancer cell line (NSCLC) H596 was... 9871615
NCI-H596 IC50 = 9220.0 nM 5.04 Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H596 cell line... 9822546
BE IC50 = 18690.0 nM 4.73 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
9822546 10.1021/jm980328r NAD(P)H dehydrogenase [quinone] 1 2
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
9871615 10.1016/s0960-894x(98)00069-9 Homo sapiens 1
9871615 10.1016/s0960-894x(98)00069-9 NCI-H460 1
9871615 10.1016/s0960-894x(98)00069-9 NCI-H596 1
9871615 10.1016/s0960-894x(98)00069-9 Unchecked 1
9822546 10.1021/jm980328r NCI-H460 1
9822546 10.1021/jm980328r NCI-H596 1
9822546 10.1021/jm980328r Unchecked 1

Data from ChEMBL 36 via Core Engine