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Compound Detail

CHEMBL2448745

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CS(=O)(=O)N(Cc1c[nH]cn1)c1ccc(-c2ccc(F)cc2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2448745
Phase Preclinical
Structure Type MOL
InChI Key OQYZVVJUKASDLI-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.32
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F2N3O2S
MW 363.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.51

Activity Summary

IC50 6 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 8.66 8.625 2.2 2
L6
CHEMBL614793
 IC50 4.22 4.1675 60650.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 28.0 mL.min-1.g-1 Homo sapiens
T1/2 1.017 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 2.2 nM 8.66 DNDI: Chagas in Vitro -
Trypanosoma cruzi IC50 = 2.6 nM 8.59 DNDI: Chagas in Vitro -
L6 IC50 = 60650.0 nM 4.22 DNDI: Cytotoxicity in vitro, against rat skeletal myoblast (L-6) cells -
L6 IC50 = 63120.0 nM 4.2 DNDI: Cytotoxicity in vitro, against rat skeletal myoblast (L-6) cells -
L6 IC50 = 67190.0 nM 4.17 DNDI: Cytotoxicity in vitro, against rat skeletal myoblast (L-6) cells -
L6 IC50 = 83770.0 nM 4.08 DNDI: Cytotoxicity in vitro, against rat skeletal myoblast (L-6) cells -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2448688 L6 5
- 10.6019/CHEMBL2448688 Trypanosoma cruzi 4
- 10.6019/CHEMBL2448688 No relevant target 4
- 10.6019/CHEMBL2448688 Cytochrome P450 3A4 3
- 10.6019/CHEMBL2448688 ADMET 3

Data from ChEMBL 36 via Core Engine