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Compound Detail

CHEMBL4795473

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Cl.O=C(CN1CCCCC1)Nc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795473
Phase Preclinical
Structure Type MOL
InChI Key COSFJYSCSGYOQZ-JOTHOCIUSA-N
Parent Compound CHEMBL4803914
Active Moiety CHEMBL4803914
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
5.55
ALogP
4
HBA
3
HBD
72.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35ClN2O3
MW 507.07
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.63

Activity Summary

IC50 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 5.56 5.56 2780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 2780.0 nM 5.56 Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein P... 27805390

Literature References

PubMed DOI Target Context # Activities
27805390 10.1021/acs.jmedchem.6b01204 Estrogen-related receptor gamma 2

Data from ChEMBL 36 via Core Engine