Compound Detail
CHEMBL9428
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CC[C@@H](c1ccc(O)cc1)[C@H](Cn1cc(C(=O)O)c(=O)[nH]1)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL9428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPQCOKNTUAIVSL-ZWKOTPCHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
3.26
ALogP
5
HBA
4
HBD
115.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.7
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ishikawa CHEMBL614649 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Estrogen receptor CHEMBL2094114 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ishikawa | EC50 | = | 20000.0 | nM | 4.7 | Agonist activity in Ishikawa human endometrial cells | - |
| Estrogen receptor | IC50 | = | 100000.0 | nM | 4.0 | Binding affinity for rat estrogen receptor | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00165-5 | Estrogen receptor | 2 |
| - | 10.1016/0960-894X(96)00165-5 | Ishikawa | 1 |
Data from ChEMBL 36 via Core Engine