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Compound Detail

CHEMBL3431410

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N#Cc1cc(N2CCCC2=O)ccc1Sc1ccccc1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431410
Phase Preclinical
Structure Type MOL
InChI Key OUKQNNFKOXUENC-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.33
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O2S
MW 324.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.14

Activity Summary

IC50 10 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.62 6.564 239.9 5
H9c2
CHEMBL614576
 IC50 6.35 6.35 446.7 1
LLC-MK2
CHEMBL614691
 IC50 6.35 6.35 446.7 1
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 4.7 4.7 19952.6 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.5 4.45 31622.8 2

Pharmacokinetic Data

Parameter Value Units Species
CL 1.36 mL.min-1.g-1 Mus musculus
CL 4.62 mL.min-1.g-1 Homo sapiens
T1/2 0.9 hr Mus musculus
T1/2 0.25 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 239.88 nM 6.62 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain trypomastigo... 36626662
Trypanosoma cruzi IC50 = 251.19 nM 6.6 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 251.19 nM 6.6 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 251.19 nM 6.6 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... 36626662
Trypanosoma cruzi IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
H9c2 IC50 = 446.68 nM 6.35 Cytotoxicity against rat H9c2 cells assessed as reduction in cell viability meas... 36626662
LLC-MK2 IC50 = 446.68 nM 6.35 Cytotoxicity against monkey LLC-MK2 cells assessed as reduction in cell viabilit... 36626662
Sterol 14-alpha demethylase IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
Trypanosoma brucei brucei IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma brucei brucei IC50 = 39810.72 nM 4.4 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
36626662 10.1021/acs.jmedchem.2c01725 ADMET 4
36626662 10.1021/acs.jmedchem.2c01725 Trypanosoma cruzi 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
36626662 10.1021/acs.jmedchem.2c01725 H9c2 1
36626662 10.1021/acs.jmedchem.2c01725 LLC-MK2 1
36626662 10.1021/acs.jmedchem.2c01725 Sterol 14-alpha demethylase 1
36626662 10.1021/acs.jmedchem.2c01725 NIH3T3 1
36626662 10.1021/acs.jmedchem.2c01725 HepG2 1
36626662 10.1021/acs.jmedchem.2c01725 No relevant target 1
36626662 10.1021/acs.jmedchem.2c01725 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine