Compound Detail
CHEMBL455411
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CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCO)cc3)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL455411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDRSOIXGIVEZMG-FMHBTXFXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
6.33
ALogP
4
HBA
2
HBD
60.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | IC50 | 10.22 | 10.185 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | IC50 | = | 0.06 | nM | 10.22 | Antagonist activity at progesterone receptor in human T47D cells assessed as inh... | 19216549 |
| Progesterone receptor | IC50 | = | 0.071 | nM | 10.15 | Antagonist activity at progesterone receptor in human T47D-C124 cells transfecte... | 19216549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19216549 | 10.1021/jm800985z | Progesterone receptor | 4 |
Data from ChEMBL 36 via Core Engine