Compound Detail
CHEMBL1916251
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CC1(C)[C@H](NC(=O)c2cnn(CCO)c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL1916251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJJNHDLYWZTKGQ-WGSAOQKQSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
416.9
MW (Da)
3.01
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 7.32 | 7.2467 | 48.0 | 3 |
| Androgen receptor CHEMBL1871 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| VCaP CHEMBL4296508 | IC50 | 6.83 | 6.785 | 147.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.22 | uM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 48.0 | nM | 7.32 | Cytotoxicity against AR-positive human LNCaP cells assessed as inhibition of cel... | 30629437 |
| Androgen receptor | IC50 | = | 59.0 | nM | 7.23 | Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase... | 21936524 |
| LNCaP | IC50 | = | 59.0 | nM | 7.23 | Antiproliferative activity against human LNCaP cells | 35786895 |
| LNCaP | IC50 | = | 64.5 | nM | 7.19 | Antiproliferative activity against AR-positive human LNCAP cells incubated for 7... | 31804827 |
| VCaP | IC50 | = | 147.9 | nM | 6.83 | Cytotoxicity against AR-positive human VCaP cells assessed as inhibition of cell... | 30629437 |
| VCaP | IC50 | = | 182.0 | nM | 6.74 | Antiproliferative activity against AR- positive human VCaP cells incubated for 7... | 31804827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21936524 | 10.1021/jm201059s | Androgen receptor | 2 |
| 21936524 | 10.1021/jm201059s | LNCaP | 2 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | LNCaP | 2 |
| 21936524 | 10.1021/jm201059s | Liver microsomes | 1 |
| 21936524 | 10.1021/jm201059s | DU-145 | 1 |
| 21936524 | 10.1021/jm201059s | Plasma | 1 |
| 21936524 | 10.1021/jm201059s | Mus musculus | 1 |
| 21936524 | 10.1021/jm201059s | No relevant target | 1 |
| 31804827 | 10.1021/acs.jmedchem.9b01393 | LNCaP | 1 |
| 31804827 | 10.1021/acs.jmedchem.9b01393 | VCaP | 1 |
| 33738051 | 10.1021/acsmedchemlett.1c00059 | von Hippel-Lindau disease tumor suppressor/Androgen receptor | 1 |
| 30629437 | 10.1021/acs.jmedchem.8b01631 | LNCaP | 1 |
| 30629437 | 10.1021/acs.jmedchem.8b01631 | VCaP | 1 |
| 30629437 | 10.1021/acs.jmedchem.8b01631 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine