Compound Detail
CHEMBL4847691
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CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL4847691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPXUPQNHYGEYEU-BIHRQFPBSA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
4.56
ALogP
7
HBA
2
HBD
86.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Tyrosine-protein kinase receptor TYRO3 CHEMBL5314 | IC50 | 7.75 | 6.935 | 18.0 | 2 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 868.24 | ng.hr.mL-1 | Mus musculus |
| CL | 47.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 6300.0 | nM | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer | IC50 | = | 1.6 | nM | 8.8 | Inhibition of MERTK (unknown origin) | 34038857 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of TYRO3 (unknown origin) | 34038857 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 91.0 | nM | 7.04 | Inhibition of AXL (unknown origin) | 34038857 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of FLT3 (unknown origin) | 34038857 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 750.0 | nM | 6.12 | Activity Assay: Activity Against Tyro3 Tyrosine Kinase. | - |
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