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Compound Detail

CHEMBL2158187

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NC(=O)Cc1cc([N+](=O)[O-])ccc1COP(N)(=O)N(CCCl)CCCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2158187
Phase Preclinical
Structure Type MOL
InChI Key INRAROFLNJHVRX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

413.2
MW (Da)
1.99
ALogP
5
HBA
2
HBD
141.8
PSA (Ų)
0.24
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19Cl2N4O5P
MW 413.20
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.71

Activity Summary

IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
V79
CHEMBL614074
 IC50 7.3 7.3 50.0 1
SK-OV-3
CHEMBL614925
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
V79 IC50 = 50.0 nM 7.3 Antiproliferative activity against Chinese hamster V79 cells transfected with Es... 21620697
SK-OV-3 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human SKOV3 cells transfected with Escherichi... 21620697

Literature References

PubMed DOI Target Context # Activities
21620697 10.1016/j.bmcl.2011.05.009 SK-OV-3 5
21620697 10.1016/j.bmcl.2011.05.009 V79 3
21620697 10.1016/j.bmcl.2011.05.009 Unchecked 2
21620697 10.1016/j.bmcl.2011.05.009 Trypanosoma cruzi 1
21620697 10.1016/j.bmcl.2011.05.009 Trypanosoma brucei 1
21620697 10.1016/j.bmcl.2011.05.009 Leishmania major 1

Data from ChEMBL 36 via Core Engine