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Compound Detail

CHEMBL1627574

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C[C@]12CC[C@@H]3c4ccc(O)c(CO)c4CC[C@H]3[C@@H]1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1627574
Phase Preclinical
Structure Type MOL
InChI Key SSIXFSQUOYPJTM-AFTVQHQSSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.10
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26O3
MW 302.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 2.17

Activity Summary

EC50 2 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 EC50 7.93 7.185 11.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 11.7 nM 7.93 Induction of pS2 Gene expression in human MCF-7 cells 9371241
Estrogen receptor EC50 = 364.0 nM 6.44 Affinity for estrogen receptor of human MCF-7 cells 9371241

Literature References

PubMed DOI Target Context # Activities
9371241 10.1021/jm9701684 Estrogen receptor 4

Data from ChEMBL 36 via Core Engine