Compound Detail
CHEMBL4075705
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CN1C(=O)[C@@H](N2CCc3cn(Cc4c(F)cccc4F)nc3C2=O)COc2cc(C#N)ccc21
Basic Information
| ChEMBL ID | CHEMBL4075705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSJUXFJBFAXXMA-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.4
MW (Da)
2.50
ALogP
6
HBA
0
HBD
91.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | Ki | 8.75 | 8.75 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 | Ki | = | 1.778 | nM | 8.75 | Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluo... | 29485864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29485864 | 10.1021/acs.jmedchem.7b01647 | Receptor-interacting serine/threonine-protein kinase 1 | 4 |
| 29485864 | 10.1021/acs.jmedchem.7b01647 | Liver | 2 |
| 29485864 | 10.1021/acs.jmedchem.7b01647 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine