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Compound Detail

CHEMBL2158075

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NP(=O)(OCc1ccc([N+](=O)[O-])cc1)N(CCBr)CCBr
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2158075
Phase Preclinical
Structure Type MOL
InChI Key GFVDXJLNPXHGQS-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

445.1
MW (Da)
3.27
ALogP
4
HBA
1
HBD
98.7
PSA (Ų)
0.27
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 C11H16Br2N3O4P
MW 445.05
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.63

Activity Summary

IC50 4 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
V79
CHEMBL614074
 IC50 10.0 7.61 0.1 2
SK-OV-3
CHEMBL614925
 IC50 7.05 7.05 90.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
V79 IC50 = 0.1 nM 10.0 Antiproliferative activity against Chinese hamster V79 cells transfected with Es... 21620697
SK-OV-3 IC50 = 90.0 nM 7.05 Antiproliferative activity against human SKOV3 cells transfected with Escherichi... 21620697
V79 IC50 = 6000.0 nM 5.22 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