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Compound Detail

CHEMBL134168

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CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL134168
Phase Preclinical
Structure Type MOL
InChI Key IYANXPKCSGLCRO-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

305.8
MW (Da)
2.40
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12ClN3O2S2
MW 305.81
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.66

Activity Summary

EC50 6 meas. best 7.85
IC50 5 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptor 1, Kir6.2
CHEMBL2096972
 IC50 8.52 6.745 3.0 2
Rattus norvegicus
CHEMBL376
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 EC50 7.85 7.85 14.0 1
Beta-TC3
CHEMBL614063
 EC50 7.7 7.7 20.0 1
Beta-TC6
CHEMBL614357
 EC50 7.7 7.7 20.0 1
Beta-TC6
CHEMBL614357
 IC50 7.7 7.7 20.0 1
Rattus norvegicus
CHEMBL376
 EC50 5.19 5.1733 6500.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC -10950.0 % -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptor 1, Kir6.2 IC50 = 3.0 nM 8.52 Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulf... 12213059
Rattus norvegicus IC50 = 10.0 nM 8.0 Inhibition of glucose-stimulated insulin release from Wistar rat islets 12213059
Unchecked EC50 = 14.0 nM 7.85 Changes in potassium fluxes assessed in the glucose responsive insulin-producing... 12213059
Beta-TC6 EC50 = 20.0 nM 7.7 Inhibition of glucose-stimulated insulin release in betaTC6 cells 16821773
Beta-TC3 EC50 = 20.0 nM 7.7 Repolarization of beta-TC3 cells 16821773
Beta-TC6 IC50 = 20.0 nM 7.7 Ability to inhibit the release of insulin from the mouse beta-TC6 cell line 12213059
Rattus norvegicus EC50 = 6500.0 nM 5.19 Ability to relax phenylephrine-contracted rat aorta rings 12213059
Rattus norvegicus EC50 = 6500.0 nM 5.19 Relaxation of precontracted Wistar rat aorta rings 16821773
Rattus norvegicus EC50 = 7200.0 nM 5.14 Vasodilation effects on Wistar rat mesenteric arteries precontracted with phenyl... 12213059
Sulfonylurea receptor 1, Kir6.2 IC50 = 10800.0 nM 4.97 Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulf... 12213059

Literature References

PubMed DOI Target Context # Activities
12213059 10.1021/jm0208121 Rattus norvegicus 6
12213059 10.1021/jm0208121 Sulfonylurea receptor 1, Kir6.2 3
12213059 10.1021/jm0208121 ADMET 3
12213059 10.1021/jm0208121 Beta-TC6 2
16821773 10.1021/jm060042j Beta-TC6 2
12213059 10.1021/jm0208121 Unchecked 1
16821773 10.1021/jm060042j Rattus norvegicus 1
16821773 10.1021/jm060042j Beta-TC3 1

Data from ChEMBL 36 via Core Engine