Compound Detail
CHEMBL399887
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Basic Information
| ChEMBL ID | CHEMBL399887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARJGHPDXAXFKDW-SMDDNHRTSA-N |
1
Targets
6
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
4.04
ALogP
3
HBA
0
HBD
56.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.92 | 7.57 | 12.0 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 71.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 12.0 | nM | 7.92 | Antagonist activity at androgen receptor expressed in MDA-MB-453 cells assessed ... | 17827000 |
| Androgen receptor | IC50 | = | 12.0 | nM | 7.92 | Antagonist activity against human androgen receptor expressed in human MDA-MB-45... | 18921992 |
| Androgen receptor | IC50 | = | 12.0 | nM | 7.92 | Antagonist activity at Androgen receptor in human MDA-kb2 cells | 35786895 |
| Androgen receptor | IC50 | = | 60.0 | nM | 7.22 | Displacement of [3H]DHT from androgen receptor expressed in Sf9 cells | 17827000 |
| Androgen receptor | IC50 | = | 60.0 | nM | 7.22 | Displacement of [3H]dihydrotestosterone from human androgen receptor expressed i... | 18921992 |
| Androgen receptor | IC50 | = | 60.0 | nM | 7.22 | Binding affinity to human Androgen receptor | 35786895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827000 | 10.1016/j.bmcl.2007.07.075 | Rattus norvegicus | 3 |
| 17827000 | 10.1016/j.bmcl.2007.07.075 | Androgen receptor | 2 |
| 17827000 | 10.1016/j.bmcl.2007.07.075 | Syrian golden hamster | 2 |
| 17827000 | 10.1016/j.bmcl.2007.07.075 | Hepatocyte | 2 |
| 18921992 | 10.1021/jm8009316 | Androgen receptor | 2 |
| 20462217 | 10.1021/jm9018004 | ADMET | 2 |
| 20462217 | 10.1021/jm9018004 | No relevant target | 2 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Androgen receptor | 2 |
| 17827000 | 10.1016/j.bmcl.2007.07.075 | Mus musculus | 1 |
| 17827000 | 10.1016/j.bmcl.2007.07.075 | ADMET | 1 |
| 18921992 | 10.1021/jm8009316 | Progesterone receptor | 1 |
| 20462217 | 10.1021/jm9018004 | Skin | 1 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine