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Compound Detail

CHEMBL329249

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

Basic Information

ChEMBL ID CHEMBL329249
Phase Preclinical
Structure Type MOL
InChI Key QEORZDBWSOFOIS-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
0.84
ALogP
6
HBA
1
HBD
100.6
PSA (Ų)
0.88
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 C13H14N2O5
MW 278.26
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.90

Activity Summary

IC50 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.52 5.56 300.0 2
V79
CHEMBL614074
 IC50 6.52 5.56 300.0 2
NCI-H596
CHEMBL612256
 IC50 5.67 5.67 2160.0 2
NCI-H460
CHEMBL396
 IC50 5.13 5.13 7450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
V79 IC50 = 300.0 nM 6.52 Inhibitory concentration required to kill 50% of the cells was evaluated under a... 7966141
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 In vitro cytotoxicity against hypoxic V79-379A cells determined by MTT assay in ... 9667963
NCI-H596 IC50 = 2160.0 nM 5.67 Cytotoxic activity against non-small cell lung cancer cell line (NSCLC) H596 was... 9871615
NCI-H596 IC50 = 2160.0 nM 5.67 Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H596 cell line... 9822546
NCI-H460 IC50 = 7450.0 nM 5.13 Cytotoxic activity against non-small cell lung cancer cell line (NSCLC) H460 was... 9871615
NCI-H460 IC50 = 7450.0 nM 5.13 Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H460 cell line... 9822546
V79 IC50 = 25000.0 nM 4.6 Inhibitory concentration required to kill 50% of the cells was evaluated under a... 7966141
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 In vitro cytotoxicity against hypoxic V79-379A cells determined by MTT assay in ... 9667963

Literature References

PubMed DOI Target Context # Activities
7966141 10.1021/jm00048a019 V79 3
9822546 10.1021/jm980328r NAD(P)H dehydrogenase [quinone] 1 2
9667963 10.1021/jm970744w NON-PROTEIN TARGET 2
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