Compound Detail
CHEMBL1160663
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CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(F)cc1-3.O=S(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL1160663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKLASWHQPHIUAG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL94749 |
| Active Moiety | CHEMBL94749 |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
419.9
MW (Da)
7.54
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.62
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | Ki | 9.4 | 8.31 | 0.4 | 2 |
| Progesterone receptor CHEMBL208 | EC50 | 8.62 | 7.725 | 2.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | Ki | = | 0.4 | nM | 9.4 | Binding affinity for human progesterone receptor isoform A expressed in CV-1 cel... | 9667968 |
| Progesterone receptor | EC50 | = | 2.4 | nM | 8.62 | Effective concentration for half-maximal activation of human progesterone recept... | 9667968 |
| Progesterone receptor | Ki | = | 60.0 | nM | 7.22 | Binding affinity for human progesterone receptor isoform A expressed in CV-1 cel... | 9667968 |
| Progesterone receptor | EC50 | = | 147.0 | nM | 6.83 | Effective concentration for half-maximal activation of human progesterone recept... | 9667968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667968 | 10.1021/jm980190c | Progesterone receptor | 7 |
Data from ChEMBL 36 via Core Engine