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Compound Detail

CHEMBL226379

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Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(NCCCl)cc3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226379
Phase Preclinical
Structure Type MOL
InChI Key FXZAEERSBSFGNQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

523.1
MW (Da)
7.58
ALogP
6
HBA
2
HBD
54.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31ClN2O3S
MW 523.10
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.78

Activity Summary

IC50 1 meas. best 7.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.45 7.45 35.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 35.6 nM 7.45 Displacement of [3H]estradiol from human recombinant ERalpha 17489582

Literature References

PubMed DOI Target Context # Activities
17489582 10.1021/jm070079j Estrogen receptor 2
17489582 10.1021/jm070079j Estrogen receptor beta 2
17489582 10.1021/jm070079j Unchecked 1

Data from ChEMBL 36 via Core Engine