Compound Detail
CHEMBL4868941
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CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cscn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL4868941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQKBHIPASUSQRC-IHPCNDPISA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
4.98
ALogP
8
HBA
2
HBD
96.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Tyrosine-protein kinase receptor TYRO3 CHEMBL5314 | IC50 | 7.01 | 6.565 | 98.0 | 2 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer | IC50 | = | 4.4 | nM | 8.36 | Inhibition of MERTK (unknown origin) | 34038857 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 98.0 | nM | 7.01 | Inhibition of TYRO3 (unknown origin) | 34038857 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 550.0 | nM | 6.26 | Inhibition of AXL (unknown origin) | 34038857 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 750.0 | nM | 6.12 | Activity Assay: Activity Against Tyro3 Tyrosine Kinase. | - |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of FLT3 (unknown origin) | 34038857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 34038857 | 10.1016/j.ejmech.2021.113534 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine