Compound Detail
CHEMBL4455682
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O=C(Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4455682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFWJGUUHERHCOL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
4.90
ALogP
6
HBA
2
HBD
102.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 2.5 | nM | 8.6 | Displacement of fluorescein labeled ATP probe from His/GST-tagged c-Met (unknown... | 32184955 |
| Receptor-interacting serine/threonine-protein kinase 3 | IC50 | = | 2.9 | nM | 8.54 | Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RI... | 32184955 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 180.0 | nM | 6.75 | Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK1 (unknown... | 32184955 |
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 1800.0 | nM | 5.75 | Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK2 (unknown... | 32184955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32184955 | 10.1021/acsmedchemlett.9b00065 | Unchecked | 2 |
| 32184955 | 10.1021/acsmedchemlett.9b00065 | Receptor-interacting serine/threonine-protein kinase 3 | 1 |
| 32184955 | 10.1021/acsmedchemlett.9b00065 | Receptor-interacting serine/threonine-protein kinase 2 | 1 |
| 32184955 | 10.1021/acsmedchemlett.9b00065 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 32184955 | 10.1021/acsmedchemlett.9b00065 | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine