Compound Detail
CHEMBL4090028
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Basic Information
| ChEMBL ID | CHEMBL4090028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSTNLJGXVPIZND-CABZTGNLSA-N |
1
Targets
6
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
250.7
MW (Da)
2.48
ALogP
3
HBA
1
HBD
47.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.72
EC50 2 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | EC50 | 9.72 | 9.72 | 0.2 | 2 |
| Androgen receptor CHEMBL1871 | IC50 | 9.72 | 9.285 | 0.2 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.2 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 86.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 67.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 230.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 1.6 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | EC50 | = | 0.19 | nM | 9.72 | Agonist activity at human AR expressed in African green monkey COS7 cells after ... | 28454849 |
| Androgen receptor | EC50 | = | 0.19 | nM | 9.72 | Modulation of Androgen receptor (unknown origin) | 35063736 |
| Androgen receptor | IC50 | = | 0.19 | nM | 9.72 | Agonist activity at androgen receptor (unknown origin) expressed in African gree... | 28363748 |
| Androgen receptor | IC50 | = | 0.72 | nM | 9.14 | Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen recepto... | 28363748 |
| Androgen receptor | IC50 | = | 0.72 | nM | 9.14 | Displacement of [3H]mibolerone from human AR after 3 hrs | 28454849 |
| Androgen receptor | IC50 | = | 0.72 | nM | 9.14 | Inhibition of Androgen receptor (unknown origin) | 35063736 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28363748 | 10.1016/j.bmcl.2017.03.038 | Rattus norvegicus | 3 |
| 28363748 | 10.1016/j.bmcl.2017.03.038 | Androgen receptor | 2 |
| 28363748 | 10.1016/j.bmcl.2017.03.038 | Liver | 2 |
| 28454849 | 10.1016/j.bmc.2017.04.018 | Androgen receptor | 2 |
| 28454849 | 10.1016/j.bmc.2017.04.018 | Liver | 2 |
| 35063736 | 10.1016/j.ejmech.2022.114119 | Androgen receptor | 2 |
Data from ChEMBL 36 via Core Engine