Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1388051

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1sccc1C#N)CS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1388051
Phase Preclinical
Structure Type MOL
InChI Key IAXAZVQDORVJKO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
1.56
ALogP
7
HBA
1
HBD
99.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N3O4S2
MW 365.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.98

Activity Summary

IC50 2 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 6.93 5.885 118.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 118.27 nM 6.93 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... -
Estrogen receptor beta IC50 = 14398.2 nM 4.84 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res... -

Data from ChEMBL 36 via Core Engine