Compound Detail
CHEMBL2397334
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Basic Information
| ChEMBL ID | CHEMBL2397334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLHCWVQKBPNOHM-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
12
PK Parameters
10
Publications
0
Known Names
Molecular Properties
438.3
MW (Da)
4.28
ALogP
5
HBA
1
HBD
81.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 5.58 | 5.39 | 2650.0 | 2 |
| LNCaP CHEMBL612518 | IC50 | 4.94 | 4.94 | 11570.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 30500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 29800.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 26800.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 27500.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.407 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1749.78 | nM | Rattus norvegicus |
| F | 102.5 | % | Rattus norvegicus |
| MRT | 34.9 | hr | Rattus norvegicus |
| MRT | 26.9 | hr | Rattus norvegicus |
| T1/2 | 21.6 | hr | Rattus norvegicus |
| T1/2 | 19.2 | hr | Rattus norvegicus |
| Tmax | 10.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 2650.0 | nM | 5.58 | Inhibition of androgen receptor in human LNCAP cells after 1 day by luciferase r... | 23727044 |
| Androgen receptor | IC50 | = | 6260.0 | nM | 5.2 | Antagonist activity at Androgen receptor in human LNCaP cells assessed as inhibi... | 35786895 |
| LNCaP | IC50 | = | 11570.0 | nM | 4.94 | Cytotoxicity against human LNCAP cells assessed as cell viability after 2 days b... | 23727044 |
| LNCaP | IC50 | = | 11570.0 | nM | 4.94 | Antiproliferative activity against human LNCaP cells | 35786895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23727044 | 10.1016/j.bmcl.2013.04.065 | Rattus norvegicus | 13 |
| 23727044 | 10.1016/j.bmcl.2013.04.065 | Liver microsomes | 1 |
| 23727044 | 10.1016/j.bmcl.2013.04.065 | Cytochrome P450 2D6 | 1 |
| 23727044 | 10.1016/j.bmcl.2013.04.065 | Cytochrome P450 3A4 | 1 |
| 23727044 | 10.1016/j.bmcl.2013.04.065 | ADMET | 1 |
| 23727044 | 10.1016/j.bmcl.2013.04.065 | No relevant target | 1 |
| 23727044 | 10.1016/j.bmcl.2013.04.065 | Androgen receptor | 1 |
| 23727044 | 10.1016/j.bmcl.2013.04.065 | LNCaP | 1 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | LNCaP | 1 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine