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Compound Detail

CHEMBL112668

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CC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112668
Phase Preclinical
Structure Type MOL
InChI Key GFZIHBNQPGWJPQ-UHFFFAOYSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

273.8
MW (Da)
1.81
ALogP
4
HBA
2
HBD
70.6
PSA (Ų)
0.82
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 C10H12ClN3O2S
MW 273.75
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.49

Activity Summary

IC50 11 meas. best 6.6
EC50 5 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptor 1, Kir6.2
CHEMBL2096972
 EC50 6.6 6.6 250.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.6 6.6 250.0 1
Beta-TC6
CHEMBL614357
 IC50 6.34 6.34 460.0 1
ATP-binding cassette sub-family C member 8
CHEMBL1944490
 IC50 6.32 6.32 480.0 1
Unchecked
CHEMBL612545
 IC50 6.26 6.1433 550.0 3
Rattus norvegicus
CHEMBL376
 IC50 6.16 6.155 700.0 4
HEK293
CHEMBL614818
 IC50 6.1 6.1 800.0 1
Unchecked
CHEMBL612545
 EC50 4.5 4.5 31800.0 1
Rattus norvegicus
CHEMBL376
 EC50 4.44 4.44 36300.0 1
Aorta
CHEMBL613606
 EC50 4.44 4.44 36300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptor 1, Kir6.2 EC50 = 250.0 nM 6.6 Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repo... 17425298
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 inhibitory concentration required for repolarization of beta cell membrane poten... 15501029
Beta-TC6 IC50 = 460.0 nM 6.34 Concentration required for inhibition of glucose stimulated insulin release from... 15501029
ATP-binding cassette sub-family C member 8 IC50 = 480.0 nM 6.32 Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-in... 22077416
Unchecked IC50 = 550.0 nM 6.26 Inhibition of glucose induced insulin secretion from rat Pancreatic islet assess... 21428460
Rattus norvegicus IC50 = 700.0 nM 6.16 Concentration required to inhibit insulin release in rat 12852765
Rattus norvegicus IC50 = 700.0 nM 6.16 Concentration required for 50% inhibition of insulin release in rat pancreatic B... 15887958
Rattus norvegicus IC50 = 700.0 nM 6.16 Concentration required for 50% inhibition of insulin release in rat pancreatic B... 15887958
Rattus norvegicus IC50 = 730.0 nM 6.14 Concentration required to inhibit insulin release in rat pancreatic islets by 50... 16033278
Unchecked IC50 = 730.0 nM 6.14 Inhibition of glucose-induced insulin secretion in Wistar rat pancreatic beta is... 18406154
HEK293 IC50 = 800.0 nM 6.1 Potency by glucose stimulated insulin release from HEK 293 cells 15501029
Unchecked IC50 = 940.0 nM 6.03 Inhibition of insulin release from rat INS-1E cells 17425298
Unchecked EC50 = 31800.0 nM 4.5 Activation of ATP-sensitive potassium channel opening in albino rat aorta rings ... 23517501
Rattus norvegicus EC50 = 36300.0 nM 4.44 Concentration required to relax KCl induced rat aorta ring contractions by 50% u... 16033278
Aorta EC50 = 36300.0 nM 4.44 Myorelaxant activity in potassium depolarized Wistar rat aorta rings assessed as... 18406154
Aorta EC50 = 36300.0 nM 4.44 Myorelaxant activity in rat aortic ring assessed as inhibition of KCL-induced co... 19919106

Literature References

PubMed DOI Target Context # Activities
15887958 10.1021/jm0311339 Rattus norvegicus 12
12852765 10.1021/jm021117w Rattus norvegicus 7
16033278 10.1021/jm0580050 Rattus norvegicus 6
19919106 10.1021/jm9010093 Unchecked 4
21428460 10.1021/jm200100c NON-PROTEIN TARGET 3
18406154 10.1016/j.bmc.2008.03.065 Unchecked 3
17425298 10.1021/jm061440p Sulfonylurea receptor 1, Kir6.2 3
23517501 10.1021/jm301743b Unchecked 2
18406154 10.1016/j.bmc.2008.03.065 Aorta 2
15887958 10.1021/jm0311339 No relevant target 2
15501029 10.1016/j.bmcl.2004.09.057 Beta-TC6 2
17425298 10.1021/jm061440p Unchecked 1
15501029 10.1016/j.bmcl.2004.09.057 HEK293 1
19919106 10.1021/jm9010093 Aorta 1
19919106 10.1021/jm9010093 No relevant target 1
21428460 10.1021/jm200100c No relevant target 1
15501029 10.1016/j.bmcl.2004.09.057 NON-PROTEIN TARGET 1
21428460 10.1021/jm200100c Unchecked 1
22077416 10.1021/jm200786z Unchecked 1
22077416 10.1021/jm200786z Liver microsomes 1

Data from ChEMBL 36 via Core Engine