Compound Detail
CHEMBL4875531
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Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)CC2)cc(C)n1
Basic Information
| ChEMBL ID | CHEMBL4875531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVGJNPJMZYLNBE-RNCAPKPVSA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
6.11
ALogP
7
HBA
2
HBD
96.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Tyrosine-protein kinase receptor TYRO3 CHEMBL5314 | IC50 | 7.0 | 6.78 | 100.0 | 2 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 5.31 | 5.31 | 4920.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1215.98 | ng.hr.mL-1 | Mus musculus |
| CL | 37.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 6700.0 | nM | Mus musculus |
| T1/2 | 0.76 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer | IC50 | = | 4.5 | nM | 8.35 | Inhibition of MERTK (unknown origin) | 34038857 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of TYRO3 (unknown origin) | 34038857 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 275.0 | nM | 6.56 | Activity Assay: Activity Against Tyro3 Tyrosine Kinase. | - |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 990.0 | nM | 6.0 | Inhibition of AXL (unknown origin) | 34038857 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 4920.0 | nM | 5.31 | Inhibition of FLT3 (unknown origin) | 34038857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34038857 | 10.1016/j.ejmech.2021.113534 | ADMET | 5 |
| 34038857 | 10.1016/j.ejmech.2021.113534 | Unchecked | 2 |
| 34038857 | 10.1016/j.ejmech.2021.113534 | Tyrosine-protein kinase Mer | 1 |
| 34038857 | 10.1016/j.ejmech.2021.113534 | Tyrosine-protein kinase receptor UFO | 1 |
| 34038857 | 10.1016/j.ejmech.2021.113534 | Tyrosine-protein kinase receptor TYRO3 | 1 |
| 34038857 | 10.1016/j.ejmech.2021.113534 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
Data from ChEMBL 36 via Core Engine