Compound Detail
CHEMBL5557391
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CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
Basic Information
| ChEMBL ID | CHEMBL5557391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQDFMNJNVUENSH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
14
Publications
0
Known Names
Molecular Properties
655.7
MW (Da)
6.69
ALogP
10
HBA
1
HBD
120.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 8.39 | 8.355 | 4.1 | 2 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.6 | mL.min-1.kg-1 | Mus musculus |
| F | 54.6 | % | Mus musculus |
| T1/2 | 4.5 | hr | Mus musculus |
| T1/2 | 5.2 | hr | Mus musculus |
| Tmax | 5.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer | IC50 | = | 4.1 | nM | 8.39 | Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrat... | 38913493 |
| Tyrosine-protein kinase Mer | IC50 | = | 4.8 | nM | 8.32 | Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing T... | 38913493 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 9.2 | nM | 8.04 | Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrat... | 38913493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38913493 | 10.1021/acs.jmedchem.4c00400 | ADMET | 18 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | Mus musculus | 12 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | Tyrosine-protein kinase Mer | 3 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | MC-38 | 3 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | Tyrosine-protein kinase receptor UFO | 2 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | 4T1 | 1 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | MDA-MB-231 | 1 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | Hepa 1-6 | 1 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | Tyrosine-protein kinase receptor TYRO3 | 1 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | Mast/stem cell growth factor receptor Kit | 1 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | High affinity nerve growth factor receptor | 1 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | BDNF/NT-3 growth factors receptor | 1 |
| 38913493 | 10.1021/acs.jmedchem.4c00400 | NT-3 growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine