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Compound Detail

CHEMBL2322975

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O=C(Nc1cc(-c2nc3ccccc3s2)ccc1F)c1cc([N+](=O)[O-])ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322975
Phase Preclinical
Structure Type MOL
InChI Key HVYHUFYYHHBIFG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

427.8
MW (Da)
5.92
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 C20H11ClFN3O3S
MW 427.84
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.72

Activity Summary

EC50 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.8 6.8 160.0 1
Trypanosoma brucei gambiense
CHEMBL613768
 EC50 6.7 6.7 200.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 6.64 6.64 230.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Mus musculus
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 160.0 nM 6.8 Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by ... 23484493
Trypanosoma brucei gambiense EC50 = 200.0 nM 6.7 Antitrypanosomal activity against Trypanosoma brucei gambiense STIB930 after 70 ... 23484493
Trypanosoma brucei rhodesiense EC50 = 230.0 nM 6.64 Antitrypanosomal activity against bloodstream forms of wild type Trypanosoma bru... 23484493

Literature References

PubMed DOI Target Context # Activities
23484493 10.1021/jm301687p Liver 1
23484493 10.1021/jm301687p Liver microsomes 1
23484493 10.1021/jm301687p No relevant target 1
23484493 10.1021/jm301687p ADMET 1
23484493 10.1021/jm301687p Trypanosoma brucei rhodesiense 1
23484493 10.1021/jm301687p Trypanosoma brucei gambiense 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

Data from ChEMBL 36 via Core Engine