Compound Detail
CHEMBL4556247
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Basic Information
| ChEMBL ID | CHEMBL4556247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMADIQIWOLZICQ-KRWDZBQOSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
5.08
ALogP
4
HBA
2
HBD
73.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL3072 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
| VCaP CHEMBL4296508 | IC50 | 5.03 | 5.03 | 9280.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.01 | 5.01 | 9750.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.84 | 4.84 | 14450.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.76 | 4.76 | 17180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.09333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 2170.0 | nM | 5.66 | Antagonist activity at rat androgen receptor fused with DNA-binding domain of GA... | 27131065 |
| VCaP | IC50 | = | 9280.0 | nM | 5.03 | Antiproliferative activity against human VCaP cells after 96 hrs by propidium io... | 27131065 |
| CWR22R | IC50 | = | 9750.0 | nM | 5.01 | Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... | 27131065 |
| LNCaP | IC50 | = | 14450.0 | nM | 4.84 | Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i... | 27131065 |
| DU-145 | IC50 | = | 17180.0 | nM | 4.76 | Antiproliferative activity against human DU145 cells after 96 hrs by propidium i... | 27131065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27131065 | 10.1016/j.ejmech.2016.04.052 | Androgen receptor | 13 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | ADMET | 5 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | HepG2 | 3 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | No relevant target | 2 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | CWR22R | 1 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | DU-145 | 1 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | LNCaP | 1 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | VCaP | 1 |
Data from ChEMBL 36 via Core Engine