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Compound Detail

CHEMBL378871

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O=S1(=O)NC(NCc2ccccc2)=Nc2cc(Cl)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378871
Phase Preclinical
Structure Type MOL
InChI Key YWTJUVYOMJNPAE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
2.47
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10ClN3O2S2
MW 327.82
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.18

Activity Summary

EC50 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-TC3
CHEMBL614063
 EC50 5.44 5.44 3600.0 1
Beta-TC6
CHEMBL614357
 EC50 5.21 5.21 6110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-TC3 EC50 = 3600.0 nM 5.44 Repolarization of beta-TC3 cells 16821773
Beta-TC6 EC50 = 6110.0 nM 5.21 Inhibition of glucose-stimulated insulin release in betaTC6 cells 16821773

Literature References

PubMed DOI Target Context # Activities
16821773 10.1021/jm060042j Beta-TC3 2
16821773 10.1021/jm060042j Beta-TC6 2
16821773 10.1021/jm060042j Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine