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Compound Detail

CHEMBL125922

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

Basic Information

ChEMBL ID CHEMBL125922
Phase Preclinical
Structure Type MOL
InChI Key GJGRIBCZGCDNLC-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
0.51
ALogP
6
HBA
1
HBD
94.4
PSA (Ų)
0.82
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 C14H15N3O4
MW 289.29
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.22

Activity Summary

IC50 6 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
V79
CHEMBL614074
 IC50 7.6 6.95 25.0 2
NCI-H460
CHEMBL396
 IC50 6.82 6.82 150.0 2
NCI-H596
CHEMBL612256
 IC50 6.62 6.62 240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
V79 IC50 = 25.0 nM 7.6 Inhibitory concentration required to kill 50% of the cells was evaluated under a... 7966141
NCI-H460 IC50 = 150.0 nM 6.82 Cytotoxic activity against non-small cell lung cancer cell line (NSCLC) H460 was... 9871615
NCI-H460 IC50 = 150.0 nM 6.82 Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H460 cell line... 9822546
NCI-H596 IC50 = 240.0 nM 6.62 Cytotoxic activity against non-small cell lung cancer cell line (NSCLC) H596 was... 9871615
NCI-H596 IC50 = 240.0 nM 6.62 Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H596 cell line... 9822546
V79 IC50 = 500.0 nM 6.3 Inhibitory concentration required to kill 50% of the cells was evaluated under a... 7966141

Literature References

PubMed DOI Target Context # Activities
7966141 10.1021/jm00048a019 V79 3
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 NAD(P)H dehydrogenase [quinone] 1 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