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Compound Detail

CHEMBL181539

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COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL181539
Phase Preclinical
Structure Type MOL
InChI Key NSRBMEZAGKFZOF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
3.30
ALogP
7
HBA
2
HBD
150.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O7S
MW 443.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-TC6
CHEMBL614357
 IC50 4.98 4.98 10370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-TC6 IC50 = 10370.0 nM 4.98 Concentration required for inhibition of glucose stimulated insulin release from... 15501029

Literature References

PubMed DOI Target Context # Activities
15501029 10.1016/j.bmcl.2004.09.057 Beta-TC6 2
15501029 10.1016/j.bmcl.2004.09.057 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine