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Compound Detail

CHEMBL153152

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COc1cc2cc(C(=O)C3CN(CCl)c4cc(NC(=O)OCc5ccc([N+](=O)[O-])n5C)c5ccccc5c43)[nH]c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153152
Phase Preclinical
Structure Type MOL
InChI Key DUQWEPPYHQNMEN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

648.1
MW (Da)
6.33
ALogP
10
HBA
2
HBD
150.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H30ClN5O8
MW 648.07
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -0.47

Activity Summary

IC50 4 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EMT6
CHEMBL614294
 IC50 4.31 4.31 49000.0 1
V79
CHEMBL614074
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EMT6 IC50 = 49000.0 nM 4.31 Inhibitory activity against EMT6 murine cell line 14640560
V79 IC50 = 53000.0 nM 4.28 Inhibitory activity was determined against V79 cell line in chinese hamster 14640560

Literature References

PubMed DOI Target Context # Activities
14640560 10.1021/jm030308b SK-OV-3 2
14640560 10.1021/jm030308b WiDr 2
14640560 10.1021/jm030308b V79 2
14640560 10.1021/jm030308b EMT6 2
14640560 10.1021/jm030308b No relevant target 1

Data from ChEMBL 36 via Core Engine