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Compound Detail

CHEMBL1671960

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COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1C#N

Basic Information

ChEMBL ID CHEMBL1671960
Phase Preclinical
Structure Type MOL
InChI Key KIDJXKQSXIIWGM-APSNUPSMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
3.59
ALogP
8
HBA
1
HBD
131.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11N3O6S
MW 397.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid hormone receptor ERR1
CHEMBL3429
IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
21218783 10.1021/jm101063h Steroid hormone receptor ERR1 1

Data from ChEMBL 36 via Core Engine