Compound Detail
CHEMBL3622997
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1C[C@H](C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3622997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEHMFKIZEJQDLX-PXIJXODZSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
382.9
MW (Da)
4.88
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | IC50 | 7.89 | 6.785 | 12.9 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 7.52 | 7.335 | 30.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| Fu | 0.032 | - | Rattus norvegicus |
| Fu | 0.015 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | IC50 | = | 12.88 | nM | 7.89 | Agonist activity at progesterone receptor in human MCF7 cells | 26407012 |
| Estrogen receptor | IC50 | = | 30.2 | nM | 7.52 | Antagonist activity at ERalpha receptor in human MCF7 cells | 26407012 |
| Estrogen receptor | IC50 | = | 70.79 | nM | 7.15 | Binding affinity to ERalpha receptor (unknown origin) | 26407012 |
| Progesterone receptor | IC50 | = | 2089.3 | nM | 5.68 | Antagonist activity at progesterone receptor in human MCF cells assessed as estr... | 26407012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Rattus norvegicus | 3 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Plasma | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | No relevant target | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Progesterone receptor | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Estrogen receptor | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Hepatocyte | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine