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Compound Detail

CHEMBL1320937

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O=C(Cc1cn2ccsc2n1)OCc1nc2ccccc2s1

Basic Information

ChEMBL ID CHEMBL1320937
Phase Preclinical
Structure Type MOL
InChI Key ODXZMIYAIOAUCQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.29
ALogP
7
HBA
0
HBD
56.5
PSA (Ų)
0.54
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 C15H11N3O2S2
MW 329.41
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -2.73

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
IC50 5.16 5.16 6975.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 6975.21 nM 5.16 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... -

Data from ChEMBL 36 via Core Engine