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Compound Detail

CHEMBL1671968

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COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1671968
Phase Preclinical
Structure Type MOL
InChI Key QBHKKRFRXYNYNA-PXNMLYILSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.3
MW (Da)
4.45
ALogP
6
HBA
1
HBD
88.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11BrN2O4S
MW 431.27
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid hormone receptor ERR1
CHEMBL3429
 IC50 6.14 5.67 720.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid hormone receptor ERR1 IC50 = 720.0 nM 6.14 Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recrui... 21218783
Steroid hormone receptor ERR1 IC50 = 6300.0 nM 5.2 Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-S... 21218783

Literature References

PubMed DOI Target Context # Activities
21218783 10.1021/jm101063h Steroid hormone receptor ERR1 2

Data from ChEMBL 36 via Core Engine