Compound Detail
CHEMBL5597957
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C[C@@H]1CN(c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(C#N)c4cn[nH]c(=O)c34)c2)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL5597957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGWLGIOZFOBIIA-VYXDICFBSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.23
ALogP
9
HBA
4
HBD
145.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Fer CHEMBL3982 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.63 | ug.mL-1 | Mus musculus |
| F | 65.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Fer | IC50 | = | 0.32 | nM | 9.49 | Inhibition of N-terminal His-tagged recombinant human FER using FL-Peptide22 as ... | 39015278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39015278 | 10.1021/acsmedchemlett.4c00030 | ADMET | 9 |
| 39015278 | 10.1021/acsmedchemlett.4c00030 | BaF3 | 3 |
| 39015278 | 10.1021/acsmedchemlett.4c00030 | Tyrosine-protein kinase Fer | 1 |
| 39015278 | 10.1021/acsmedchemlett.4c00030 | No relevant target | 1 |
| 39015278 | 10.1021/acsmedchemlett.4c00030 | ALK tyrosine kinase receptor | 1 |
| 39015278 | 10.1021/acsmedchemlett.4c00030 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 39015278 | 10.1021/acsmedchemlett.4c00030 | Protein-tyrosine kinase 2-beta | 1 |
| 39015278 | 10.1021/acsmedchemlett.4c00030 | Tyrosine-protein kinase SYK | 1 |
| 39015278 | 10.1021/acsmedchemlett.4c00030 | Serine/threonine-protein kinase Chk2 | 1 |
| 39015278 | 10.1021/acsmedchemlett.4c00030 | Testis-specific serine/threonine-protein kinase 1 | 1 |
| 39015278 | 10.1021/acsmedchemlett.4c00030 | Leukocyte tyrosine kinase receptor | 1 |
Data from ChEMBL 36 via Core Engine