Compound Detail
CHEMBL5173634
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CN1C(=O)[C@@H](NC(=O)c2nc(Cc3ccccc3)n[nH]2)COc2ccc(C#CC3CC3)cc21
Basic Information
| ChEMBL ID | CHEMBL5173634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDIMLDKKJUQINI-IBGZPJMESA-N |
2
Targets
5
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
2.31
ALogP
5
HBA
2
HBD
100.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 9.47 | 9.47 | 0.3 | 2 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 8.24 | 8.0933 | 5.7 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15018.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3.54 | mL.min-1.kg-1 | Mus musculus |
| F | 99.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 0.34 | nM | 9.47 | Anti-necrotic activity in human U-937 cells | 36346971 |
| U-937 | IC50 | = | 0.34 | nM | 9.47 | Anti-necroptotic activity in human U-937 cells assessed as inhibition of LPS/Z-V... | 36781172 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 5.7 | nM | 8.24 | Inhibition of RIP1 (unknown origin) in ADP-glo assay | 36346971 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 5.7 | nM | 8.24 | Inhibition of human RIPK1 (1-375) residues by ADP-Glo assay | 36781172 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human RIPK1 (1-375) residues by 33P-radiolabeled assay | 36781172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36781172 | 10.1021/acs.jmedchem.2c01621 | ADMET | 4 |
| 36781172 | 10.1021/acs.jmedchem.2c01621 | Receptor-interacting serine/threonine-protein kinase 1 | 2 |
| 36346971 | 10.1021/acs.jmedchem.2c01518 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 36346971 | 10.1021/acs.jmedchem.2c01518 | U-937 | 1 |
| 36781172 | 10.1021/acs.jmedchem.2c01621 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine