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Compound Detail

CHEMBL1597328

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CC1CCCC(C)N1CC(=O)Nc1sc2c(c1C#N)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1597328
Phase Preclinical
Structure Type MOL
InChI Key XRIJSVGOEPWBKT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
3.70
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.92
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 C18H25N3OS
MW 331.49
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -2.16

Activity Summary

IC50 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 7.43 7.43 37.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 37.22 nM 7.43 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... -

Data from ChEMBL 36 via Core Engine