Compound Detail
CHEMBL4860697
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C[C@@H](Oc1cc(-c2cnc3cc(-c4cnn(CCN(C)C)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4860697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQODGOMHYSMCGK-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
5.75
ALogP
8
HBA
1
HBD
90.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Nek2 CHEMBL3835 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Nek2 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a su... | 34479037 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrat... | 34479037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34479037 | 10.1016/j.ejmech.2021.113776 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 34479037 | 10.1016/j.ejmech.2021.113776 | Serine/threonine-protein kinase Nek2 | 1 |
Data from ChEMBL 36 via Core Engine