Compound Detail
CHEMBL4470115
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Nc1ccc(C#Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)nc1
Basic Information
| ChEMBL ID | CHEMBL4470115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJUQYRUOIGTYSD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
4.51
ALogP
8
HBA
3
HBD
138.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 3 | IC50 | = | 0.3 | nM | 9.52 | Displacement of fluorescein labeled probe from full length human GST-tagged RIPK... | 32184955 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 310.0 | nM | 6.51 | Displacement of fluorescein labeled probe from full length human GST-tagged RIPK... | 32184955 |
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 2400.0 | nM | 5.62 | Displacement of fluorescein labeled probe from full length human GST-tagged RIPK... | 32184955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32184955 | 10.1021/acsmedchemlett.9b00065 | Receptor-interacting serine/threonine-protein kinase 3 | 2 |
| 32184955 | 10.1021/acsmedchemlett.9b00065 | Receptor-interacting serine/threonine-protein kinase 2 | 2 |
| 32184955 | 10.1021/acsmedchemlett.9b00065 | Receptor-interacting serine/threonine-protein kinase 1 | 2 |
Data from ChEMBL 36 via Core Engine