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Compound Detail

CHEMBL1608446

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COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccsc3c2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1608446
Phase Preclinical
Structure Type MOL
InChI Key MZIAIURGYCSNAG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
3.75
ALogP
10
HBA
1
HBD
108.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O5S2
MW 486.58
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.48

Activity Summary

EC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 EC50 4.89 4.89 12756.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 12756.66 nM 4.89 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose ... -

Data from ChEMBL 36 via Core Engine