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Compound Detail

CHEMBL142795

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O=[N+]([O-])c1cccc([C@H]2CCNP(=O)(N(CCCl)CCCl)O2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142795
Phase Preclinical
Structure Type MOL
InChI Key IQFUBSCQEDWPMA-JHQYKTOJSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.2
MW (Da)
3.53
ALogP
4
HBA
1
HBD
84.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18Cl2N3O4P
MW 382.18
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.50

Activity Summary

IC50 5 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 7.54 7.005 29.0 2
SK-OV-3
CHEMBL614925
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 29.0 nM 7.54 Inhibitory activity against V79 (chinese hamster fibroblast) cell line with Esch... 14584930
ADMET IC50 = 340.0 nM 6.47 Inhibitory activity against V79 (chinese hamster fibroblast) cell line with Esch... 14584930
SK-OV-3 IC50 = 4700.0 nM 5.33 Inhibitory activity against SKOV3 (human ovarian carcinoma) cell line with Esche... 14584930

Literature References

PubMed DOI Target Context # Activities
14584930 10.1021/jm034133h ADMET 4
14584930 10.1021/jm034133h Unchecked 3
14584930 10.1021/jm034133h SK-OV-3 2

Data from ChEMBL 36 via Core Engine