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Compound Detail

CHEMBL150735

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O=C(c1ccc(SCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150735
Phase Preclinical
Structure Type MOL
InChI Key ARJOCRMEGRIBFE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

489.7
MW (Da)
6.79
ALogP
6
HBA
2
HBD
60.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO3S2
MW 489.66
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 IC50 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.9 nM 9.05 In vitro inhibition of estrogen-stimulated MCF-7 cell proliferation 10098655

Literature References

PubMed DOI Target Context # Activities
10098655 10.1016/s0960-894x(99)00050-5 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine