Compound Detail
CHEMBL5173509
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COc1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c(=N)n([C@H]4CC[C@H](O)CC4)cnc32)cc1
Basic Information
| ChEMBL ID | CHEMBL5173509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HINKXLMVLRHCKF-DIVCQZSQSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
6.18
ALogP
6
HBA
2
HBD
76.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3M CHEMBL4296484 | IC50 | 6.8 | 6.8 | 158.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3M | IC50 | = | 160.0 | nM | 6.8 | Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... | 35696646 |
| PC-3M | IC50 | = | 158.49 | nM | 6.8 | Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... | 35696646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35696646 | 10.1021/acs.jmedchem.2c00204 | PC-3M | 2 |
| 35696646 | 10.1021/acs.jmedchem.2c00204 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine