Compound Detail
CHEMBL5433271
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO
Basic Information
| ChEMBL ID | CHEMBL5433271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPEPSOPXQDGEHP-WWBNNTNKSA-N |
4
Targets
6
Activities
2
Assay Types
17
PK Parameters
7
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
4.46
ALogP
7
HBA
3
HBD
119.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.55
EC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.55 | 8.535 | 2.8 | 2 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3580.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 210.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 220.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 220.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 14.17 | mL.min-1.kg-1 | Mus musculus |
| CL | 37.83 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 70.21 | nM | Mus musculus |
| Cmax | 140.42 | nM | Rattus norvegicus |
| F | 1.0 | % | Mus musculus |
| F | 16.8 | % | Rattus norvegicus |
| Fu | 0.0001 | - | Mus musculus |
| T1/2 | 3.82 | hr | Mus musculus |
| T1/2 | 3.56 | hr | Mus musculus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 2.86 | hr | Rattus norvegicus |
| Tmax | 1.42 | hr | Mus musculus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 2.8 | nM | 8.55 | Glucocorticoid Receptor Binding Assay: Small molecules were tested for glucocort... | - |
| Glucocorticoid receptor | EC50 | = | 3.0 | nM | 8.52 | Agonist activity at glucocorticoid receptor (unknown origin) expressed in K562 c... | 38516594 |
| Glucocorticoid receptor | IC50 | = | 3.0 | nM | 8.52 | Inhibition of glucocorticoid receptor (unknown origin) | 38516594 |
| Progesterone receptor | IC50 | = | 76.0 | nM | 7.12 | Progesterone Receptor Binding Assay: Small molecules were tested for progerstero... | - |
| Cytochrome P450 2C9 | IC50 | = | 18400.0 | nM | 4.74 | Inhibition of CYP2C9 (unknown origin) | 38516594 |
| Estrogen receptor | IC50 | = | 30000.0 | nM | 4.52 | Estrogen Receptor Binding Assay: Small molecules were tested for estrogen recept... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38516594 | 10.1039/d3md00674c | ADMET | 20 |
| 38516594 | 10.1039/d3md00674c | Glucocorticoid receptor | 2 |
| 38516594 | 10.1039/d3md00674c | No relevant target | 1 |
| 38516594 | 10.1039/d3md00674c | Cytochrome P450 1A2 | 1 |
| 38516594 | 10.1039/d3md00674c | Cytochrome P450 2C9 | 1 |
| 38516594 | 10.1039/d3md00674c | Cytochrome P450 2D6 | 1 |
| 38516594 | 10.1039/d3md00674c | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine