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Compound Detail

CHEMBL5399411

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Nc1nc(Nc2ccccc2)sc1C(=O)c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399411
Phase Preclinical
Structure Type MOL
InChI Key XFLAXJFZEBKLQS-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.98
ALogP
5
HBA
2
HBD
68.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11F2N3OS
MW 331.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.52

Activity Summary

EC50 9 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 6.82 6.45 150.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 150.0 nM 6.82 Antiparasitic activity against wild type Trypanosoma brucei in presence of 5% Co... 37343180
Trypanosoma brucei EC50 = 170.0 nM 6.77 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 180.0 nM 6.75 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 200.0 nM 6.7 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 360.0 nM 6.44 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 390.0 nM 6.41 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 410.0 nM 6.39 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 1200.0 nM 5.92 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 1400.0 nM 5.85 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180

Literature References

PubMed DOI Target Context # Activities
37343180 10.1021/acs.jmedchem.3c00509 Trypanosoma brucei 14

Data from ChEMBL 36 via Core Engine