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Compound Detail

CHEMBL445321

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O=S1(=O)N=C(NCC(F)(F)F)Nc2cc(Cl)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445321
Phase Preclinical
Structure Type MOL
InChI Key NDDFGBRAJPFLDE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.7
MW (Da)
2.02
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.83
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 C7H5ClF3N3O2S2
MW 319.72
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.56

Activity Summary

EC50 3 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-TC6
CHEMBL614357
 EC50 6.82 6.82 150.0 1
Beta-TC3
CHEMBL614063
 EC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-TC6 EC50 = 150.0 nM 6.82 Inhibition of glucose-stimulated insulin release in betaTC6 cells 16821773
Beta-TC3 EC50 = 3100.0 nM 5.51 Repolarization of beta-TC3 cells 16821773

Literature References

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

Data from ChEMBL 36 via Core Engine