Compound Detail
CHEMBL5404983
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Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3[nH]ncc23)n[nH]1
Basic Information
| ChEMBL ID | CHEMBL5404983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRPNCCIJNVBSFF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
509.9
MW (Da)
4.92
ALogP
7
HBA
5
HBD
136.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.45 | 7.45 | 35.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 105.4 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.22 | 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 | = | 0.3 | nM | 9.52 | Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay | 36734825 |
| High affinity nerve growth factor receptor | IC50 | = | 35.3 | nM | 7.45 | 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 | 2 |
| 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