Compound Detail
CHEMBL5397250
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Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccccc4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
Basic Information
| ChEMBL ID | CHEMBL5397250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJHNQVWNIKALTO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
558.0
MW (Da)
5.47
ALogP
9
HBA
4
HBD
134.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 5.95 | 5.95 | 1116.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 848.9 | mL.min-1.g-1 | Homo sapiens |
| CL | 764.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.02667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 | IC50 | = | 5.4 | nM | 8.27 | Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay | 36734825 |
| High affinity nerve growth factor receptor | IC50 | = | 1116.2 | nM | 5.95 | Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for ... | 36734825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36734825 | 10.1021/acs.jmedchem.2c02124 | ADMET | 5 |
| 36734825 | 10.1021/acs.jmedchem.2c02124 | Serine/threonine-protein kinase PLK4 | 1 |
| 36734825 | 10.1021/acs.jmedchem.2c02124 | High affinity nerve growth factor receptor | 1 |
| 36734825 | 10.1021/acs.jmedchem.2c02124 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine