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Compound Detail

CHEMBL2322969

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Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322969
Phase Preclinical
Structure Type MOL
InChI Key HCWDMONZIDPUKF-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
6.09
ALogP
5
HBA
1
HBD
85.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14ClN3O3S
MW 423.88
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.54

Activity Summary

EC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 8.22 7.815 6.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 7.89 7.89 13.0 1
Trypanosoma brucei gambiense
CHEMBL613768
 EC50 7.44 7.44 36.0 1

Pharmacokinetic Data

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

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 6.0 nM 8.22 Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by ... 23484493
Trypanosoma brucei rhodesiense EC50 = 13.0 nM 7.89 Antitrypanosomal activity against bloodstream forms of wild type Trypanosoma bru... 23484493
Trypanosoma brucei gambiense EC50 = 36.0 nM 7.44 Antitrypanosomal activity against Trypanosoma brucei gambiense STIB930 after 70 ... 23484493
Trypanosoma brucei brucei EC50 = 39.0 nM 7.41 Antitrypanosomal activity against Trypanosoma brucei brucei 427 assessed as inhi... 38363074

Literature References

PubMed DOI Target Context # Activities
23484493 10.1021/jm301687p HEK293 1
38363074 10.1021/acs.jmedchem.3c01680 No relevant target 1
38363074 10.1021/acs.jmedchem.3c01680 ADMET 1
38363074 10.1021/acs.jmedchem.3c01680 BJ 1
38363074 10.1021/acs.jmedchem.3c01680 Trypanosoma brucei brucei 1
37216489 10.1021/acs.jmedchem.3c00056 BJ 1
37216489 10.1021/acs.jmedchem.3c00056 Leishmania mexicana 1
23484493 10.1021/jm301687p Liver microsomes 1
23484493 10.1021/jm301687p Liver 1
23484493 10.1021/jm301687p No relevant target 1
23484493 10.1021/jm301687p HepG2 1
23484493 10.1021/jm301687p Raji 1
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 ADMET 1

Data from ChEMBL 36 via Core Engine