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Compound Detail

CHEMBL1489081

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O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1489081
Phase Preclinical
Structure Type MOL
InChI Key HSGDQQZUHAZWSR-UHFFFAOYSA-N
9
Targets
16
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.63
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.67
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 C20H20N4O3S2
MW 428.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.33

Activity Summary

IC50 12 meas. best 6.4
EC50 4 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.4 6.1 398.1 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.4 6.3 398.1 2
Leishmania donovani
CHEMBL367
 IC50 6.2 5.75 631.0 4
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.06 6.06 879.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.83 5.83 1480.0 1
Streptococcus
CHEMBL612313
 EC50 5.59 5.59 2565.0 1
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 5.2 5.2 6309.6 1
Unchecked
CHEMBL612545
 EC50 4.87 4.87 13437.0 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
Trypanosoma cruzi IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma brucei brucei IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Leishmania donovani IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma brucei brucei IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Streptococcus sp. 'group A' EC50 = 879.0 nM 6.06 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Leishmania donovani IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Streptokinase A EC50 = 1480.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Trypanosoma cruzi IC50 = 2511.89 nM 5.6 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Streptococcus EC50 = 2565.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Sterol 14-alpha demethylase IC50 = 6309.57 nM 5.2 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
Leishmania donovani IC50 = 12589.25 nM 4.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Unchecked EC50 = 13437.0 nM 4.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
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 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine