Compound Detail
CHEMBL1868487
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C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1
Basic Information
| ChEMBL ID | CHEMBL1868487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTCUQDBEAMVDEF-DSTDORTESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
705.9
MW (Da)
4.74
ALogP
8
HBA
2
HBD
142.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 CHEMBL3885630 | IC50 | 5.72 | 5.72 | 1896.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 | IC50 | = | 1896.0 | nM | 5.72 | PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f... | - |
Data from ChEMBL 36 via Core Engine