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Compound Detail

CHEMBL2322979

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Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322979
Phase Preclinical
Structure Type MOL
InChI Key MTSCMBHUKFZIDO-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
2
PK Parameters
16
Publications
0
Known Names

Molecular Properties

508.0
MW (Da)
5.50
ALogP
7
HBA
2
HBD
100.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22ClN5O3S
MW 508.00
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.25

Activity Summary

EC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei gambiense
CHEMBL613768
 EC50 8.7 8.7 2.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 8.15 8.15 7.0 2
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.57 7.57 27.0 2
Leishmania mexicana
CHEMBL612880
 EC50 6.16 6.16 700.0 1
BJ
CHEMBL614358
 EC50 4.84 4.84 14500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.0 hr Mus musculus
T1/2 4.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei gambiense EC50 = 2.0 nM 8.7 Antitrypanosomal activity against Trypanosoma brucei gambiense STIB930 after 70 ... 23484493
Trypanosoma brucei gambiense EC50 = 2.0 nM 8.7 Antitrypanosomal activity against Trypanosoma brucei gambiense assessed as paras... 23746473
Trypanosoma brucei rhodesiense EC50 = 7.0 nM 8.15 Antitrypanosomal activity against bloodstream forms of wild type Trypanosoma bru... 23484493
Trypanosoma brucei rhodesiense EC50 = 7.0 nM 8.15 Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as par... 23746473
Trypanosoma brucei brucei EC50 = 27.0 nM 7.57 Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by ... 23484493
Trypanosoma brucei brucei EC50 = 27.0 nM 7.57 Antitrypanosomal activity against Trypanosoma brucei brucei assessed as parasite... 23746473
Leishmania mexicana EC50 = 700.0 nM 6.16 Antileishmanial activity against renilla luciferase-expressing Leishmania mexica... 37216489
BJ EC50 = 14500.0 nM 4.84 Cytotoxicity against human BJ cells after 72 hrs by Cell Titre Glo assay 23484493

Literature References

PubMed DOI Target Context # Activities
23484493 10.1021/jm301687p ADMET 2
23484493 10.1021/jm301687p No relevant target 2
23484493 10.1021/jm301687p BJ 1
23484493 10.1021/jm301687p Trypanosoma brucei brucei 1
23484493 10.1021/jm301687p Trypanosoma brucei rhodesiense 1
23484493 10.1021/jm301687p Trypanosoma brucei gambiense 1
23484493 10.1021/jm301687p HepG2 1
23484493 10.1021/jm301687p Raji 1
23484493 10.1021/jm301687p HEK293 1
23484493 10.1021/jm301687p Liver 1
23484493 10.1021/jm301687p Liver microsomes 1
23746473 10.1016/j.bmcl.2013.05.049 Trypanosoma brucei brucei 1
23746473 10.1016/j.bmcl.2013.05.049 Trypanosoma brucei rhodesiense 1
23746473 10.1016/j.bmcl.2013.05.049 Trypanosoma brucei gambiense 1
37216489 10.1021/acs.jmedchem.3c00056 Leishmania mexicana 1
37216489 10.1021/acs.jmedchem.3c00056 BJ 1

Data from ChEMBL 36 via Core Engine