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Compound Detail

CHEMBL1547376

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COc1cc2c3c(c1)/C(=C1/SC(NC(C)=O)=NC1=O)C(=O)N3C(C)(C)C=C2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1547376
Phase Preclinical
Structure Type MOL
InChI Key YRDOMFQFSOICJQ-PEZBUJJGSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
2.71
ALogP
5
HBA
1
HBD
88.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O4S
MW 397.46
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 5.47 4.745 3365.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 3365.82 nM 5.47 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res... -
Estrogen receptor beta IC50 = 96245.71 nM 4.02 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... -

Data from ChEMBL 36 via Core Engine