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Compound Detail

CHEMBL2158072

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C[C@H](OP(N)(=O)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2158072
Phase Preclinical
Structure Type MOL
InChI Key QIJPHCXXSPFIMF-USNSHUAOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

370.2
MW (Da)
3.52
ALogP
4
HBA
1
HBD
98.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18Cl2N3O4P
MW 370.17
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.78

Activity Summary

IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
V79
CHEMBL614074
 IC50 8.7 6.445 2.0 2
SK-OV-3
CHEMBL614925
 IC50 6.31 6.31 490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
V79 IC50 = 2.0 nM 8.7 Antiproliferative activity against Chinese hamster V79 cells transfected with Es... 21620697
SK-OV-3 IC50 = 490.0 nM 6.31 Antiproliferative activity against human SKOV3 cells transfected with Escherichi... 21620697
V79 IC50 = 65000.0 nM 4.19 Antiproliferative activity against Chinese hamster V79 cells assessed as reducti... 21620697

Literature References

PubMed DOI Target Context # Activities
21620697 10.1016/j.bmcl.2011.05.009 V79 3
21620697 10.1016/j.bmcl.2011.05.009 SK-OV-3 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