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Compound Detail

CHEMBL1257016

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NP(=O)(OCc1ccc([N+](=O)[O-])cc1C(F)(F)F)N(CCCl)CCCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257016
Phase Preclinical
Structure Type MOL
InChI Key NMKVYOCGAZOCKD-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

424.1
MW (Da)
3.98
ALogP
4
HBA
1
HBD
98.7
PSA (Ų)
0.28
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 C12H15Cl2F3N3O4P
MW 424.14
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
V79
CHEMBL614074
 IC50 8.4 6.35 4.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 6.83 5.965 149.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.82 6.82 150.0 1
SK-OV-3
CHEMBL614925
 IC50 6.51 6.255 310.0 2
Leishmania major
CHEMBL612879
 IC50 5.23 5.23 5880.0 1
THP-1
CHEMBL614245
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
V79 IC50 = 4.0 nM 8.4 Antiproliferative activity against Chinese hamster V79 cells transfected with Es... 21620697
Trypanosoma brucei IC50 = 149.0 nM 6.83 Antiparasitic activity against Trypanosoma brucei BSF after 3 days by Alamar blu... 20028822
Trypanosoma cruzi IC50 = 150.0 nM 6.82 Trypanocidal activity against Trypanosoma cruzi intracellular amastigotes forms ... 21620697
SK-OV-3 IC50 = 310.0 nM 6.51 Antiproliferative activity against human SKOV3 cells transfected with Escherichi... 21620697
SK-OV-3 IC50 = 1010.0 nM 6.0 Antiproliferative activity against human SKOV3 cells with mixed population of 25... 21620697
Leishmania major IC50 = 5880.0 nM 5.23 Trypanocidal activity against Leishmania major promastigote forms infected in sa... 21620697
Trypanosoma brucei IC50 = 7970.0 nM 5.1 Trypanocidal activity against of Trypanosoma brucei bloodstream trypomastigote f... 21620697
THP-1 IC50 = 19000.0 nM 4.72 Cytotoxicity against human THP1 cells after 6 days by Alamar blue assay 20028822
V79 IC50 = 50000.0 nM 4.3 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 SK-OV-3 5
20028822 10.1128/aac.01213-09 Trypanosoma brucei 3
20028822 10.1128/aac.01213-09 Unchecked 3
21620697 10.1016/j.bmcl.2011.05.009 V79 3
21620697 10.1016/j.bmcl.2011.05.009 Unchecked 2
20028822 10.1128/aac.01213-09 THP-1 1
20028822 10.1128/aac.01213-09 ADMET 1
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