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Compound Detail

CHEMBL5430949

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CC(C)(O)CC(=O)c1sc(Nc2ccc(F)c(F)c2)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5430949
Phase Preclinical
Structure Type MOL
InChI Key ALCYRRQJEZSXOF-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
3.09
ALogP
6
HBA
3
HBD
88.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15F2N3O2S
MW 327.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.37

Activity Summary

EC50 11 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 6.75 5.833 180.0 10
MRC5
CHEMBL614181
 EC50 4.34 4.34 46000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 470000.0 ng.hr.mL-1 Rattus norvegicus
AUC 1900000.0 ng.hr.mL-1 Mus musculus
CL 2.2 mL.min-1.g-1 Mus musculus
CL 0.5 mL.min-1.g-1 Homo sapiens
Cmax 4276.64 nM Rattus norvegicus
Cmax 54985.34 nM Mus musculus
Cmax 109970.67 nM Mus musculus
Fu 0.031 - Mus musculus
Tmax 4.0 hr Rattus norvegicus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 180.0 nM 6.75 Antiparasitic activity against bloodstream-form Trypanosoma brucei in presence o... 37343180
Trypanosoma brucei EC50 = 270.0 nM 6.57 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 310.0 nM 6.51 Antiparasitic activity against wild type Trypanosoma brucei in presence of 5% Co... 37343180
Trypanosoma brucei EC50 = 310.0 nM 6.51 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 400.0 nM 6.4 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 2200.0 nM 5.66 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 8200.0 nM 5.09 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 10000.0 nM 5.0 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 12000.0 nM 4.92 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
Trypanosoma brucei EC50 = 12000.0 nM 4.92 Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5... 37343180
MRC5 EC50 = 46000.0 nM 4.34 Antiproliferative activity against human MRC5 cells in presence of 5% Co2 incuba... 37343180

Literature References

PubMed DOI Target Context # Activities
37343180 10.1021/acs.jmedchem.3c00509 ADMET 15
37343180 10.1021/acs.jmedchem.3c00509 Trypanosoma brucei 15
37343180 10.1021/acs.jmedchem.3c00509 Trypanosoma brucei brucei 2
37343180 10.1021/acs.jmedchem.3c00509 MRC5 1
37343180 10.1021/acs.jmedchem.3c00509 No relevant target 1

Data from ChEMBL 36 via Core Engine