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Compound Detail

CHEMBL1965461

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CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1965461
Phase Preclinical
Structure Type MOL
InChI Key PIUUJWICZDNLGV-KAXIZBKFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.39
ALogP
7
HBA
1
HBD
65.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O3S2
MW 413.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 7.22 7.22 60.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 60.39 nM 7.22 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... -

Data from ChEMBL 36 via Core Engine