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Compound Detail

CHEMBL591552

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O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591552
Phase Preclinical
Structure Type MOL
InChI Key YLRYDYDEPZYJCA-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

311.1
MW (Da)
4.15
ALogP
3
HBA
1
HBD
72.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8Cl2N2O3
MW 311.12
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.25

Activity Summary

EC50 2 meas. best 6.04
IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.04 6.04 920.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 920.0 nM 6.04 Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by ... 23484493
Trypanosoma brucei brucei EC50 = 920.0 nM 6.04 Antitrypanosomal activity against Trypanosoma brucei brucei assessed as parasite... 23746473
Trypanosoma brucei brucei IC50 = 1500.0 nM 5.82 Antitrypanosomal activity against Trypanosoma brucei brucei after 48 hrs by lumi... 19963377

Literature References

PubMed DOI Target Context # Activities
19963377 10.1016/j.bmcl.2009.11.022 Trypanosoma brucei brucei 1
19963377 10.1016/j.bmcl.2009.11.022 Plasmodium falciparum 1
19963377 10.1016/j.bmcl.2009.11.022 HepG2 1
19963377 10.1016/j.bmcl.2009.11.022 No relevant target 1
23484493 10.1021/jm301687p Trypanosoma brucei brucei 1
23484493 10.1021/jm301687p BJ 1
23484493 10.1021/jm301687p Raji 1
23484493 10.1021/jm301687p HepG2 1
23484493 10.1021/jm301687p HEK293 1
23746473 10.1016/j.bmcl.2013.05.049 BJ 1
23746473 10.1016/j.bmcl.2013.05.049 Raji 1
23746473 10.1016/j.bmcl.2013.05.049 HepG2 1
23746473 10.1016/j.bmcl.2013.05.049 HEK293 1
23746473 10.1016/j.bmcl.2013.05.049 ADMET 1
23746473 10.1016/j.bmcl.2013.05.049 No relevant target 1
23746473 10.1016/j.bmcl.2013.05.049 Trypanosoma brucei brucei 1

Data from ChEMBL 36 via Core Engine