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Compound Detail

CHEMBL3431133

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CS(=O)(=O)N[C@H]1CC[C@@H](Oc2cc3cnccc3cc2-c2ccsc2)CC1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431133
Phase Preclinical
Structure Type MOL
InChI Key MQYQAAHAGIQUIU-GNXQHMNLSA-N
Parent Compound CHEMBL3546466
Active Moiety CHEMBL3546466
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.20
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.69
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 C22H23F3N2O5S2
MW 516.56
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.26

Activity Summary

IC50 11 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 7.6 7.6 25.1 1
Trypanosoma cruzi
CHEMBL368
 IC50 7.0 6.9 100.0 3
Leishmania donovani
CHEMBL367
 IC50 4.8 4.575 15848.9 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.8 4.8 15848.9 1
NIH3T3
CHEMBL614822
 IC50 4.8 4.8 15848.9 1
HepG2
CHEMBL395
 IC50 4.2 4.2 63095.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol 14-alpha demethylase IC50 = 25.12 nM 7.6 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
Trypanosoma cruzi IC50 = 100.0 nM 7.0 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 125.89 nM 6.9 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 158.49 nM 6.8 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Leishmania donovani IC50 = 15848.93 nM 4.8 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Trypanosoma brucei brucei IC50 = 15848.93 nM 4.8 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
NIH3T3 IC50 = 15848.93 nM 4.8 GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... -
Leishmania donovani IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Leishmania donovani IC50 = 50118.72 nM 4.3 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
HepG2 IC50 = 63095.73 nM 4.2 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 NIH3T3 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine