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Compound Detail

CHEMBL1456029

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COc1ccccc1-n1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1456029
Phase Preclinical
Structure Type MOL
InChI Key FAECFAMYZYKQBO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
3.43
ALogP
7
HBA
1
HBD
73.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O3S2
MW 431.58
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.93

Activity Summary

EC50 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 EC50 5.18 5.18 6624.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 6624.37 nM 5.18 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose ... -

Data from ChEMBL 36 via Core Engine