Compound Detail
CHEMBL3897019
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Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)s1
Basic Information
| ChEMBL ID | CHEMBL3897019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVNHSZYGEWWXAF-AWEZNQCLSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
4.48
ALogP
7
HBA
2
HBD
87.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.96 | 8.96 | 1.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.1 | nM | 8.96 | Caliper Assay: The assay plates were prepared by addition of 50 nL per well of c... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.1 | nM | 8.96 | Caliper Assay: The assay plates were prepared by addition of 50 nL per well of c... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.1 | nM | 8.96 | Caliper Assay: Caliper ABL1 (64-515) Assay: The assay plates were prepared by ad... | - |
Data from ChEMBL 36 via Core Engine