Compound Detail
CHEMBL335996
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Basic Information
| ChEMBL ID | CHEMBL335996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAUDUYJHOKBQLW-CFRMEGHHSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
7.00
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.42
EC50 2 meas. best 9.03
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | EC50 | 9.03 | 8.565 | 0.9 | 2 |
| Progesterone receptor CHEMBL208 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 6.56 | 6.56 | 277.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 6.36 | 6.36 | 439.0 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 5.72 | 5.72 | 1885.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | EC50 | = | 0.93 | nM | 9.03 | Agonistic activity against human progesterone receptor in CV-1 cells | 12954062 |
| Progesterone receptor | Ki | = | 3.8 | nM | 8.42 | Binding affinity towards human progesterone receptor A isoform using progesteron... | 12954062 |
| Progesterone receptor | EC50 | = | 8.0 | nM | 8.1 | Agonistic activity against human progesterone receptor in T47D breast cancer cel... | 12954062 |
| Glucocorticoid receptor | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M | 12954062 |
| Glucocorticoid receptor | Ki | = | 277.0 | nM | 6.56 | Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed i... | 12954062 |
| Androgen receptor | Ki | = | 439.0 | nM | 6.36 | Inhibition of DHT binding to human androgen receptor expressed in baculovirus SF... | 12954062 |
| Estrogen receptor | IC50 | = | 1885.0 | nM | 5.72 | Inhibition of binding to human estrogen receptor | 12954062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12954062 | 10.1021/jm020477g | Progesterone receptor | 5 |
| 12954062 | 10.1021/jm020477g | Unchecked | 4 |
| 12954062 | 10.1021/jm020477g | Androgen receptor | 3 |
| 12954062 | 10.1021/jm020477g | Glucocorticoid receptor | 3 |
| 12954062 | 10.1021/jm020477g | Mineralocorticoid receptor | 2 |
| 12954062 | 10.1021/jm020477g | Estrogen receptor | 2 |
Data from ChEMBL 36 via Core Engine