Compound Detail
CHEMBL5081443
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Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)C[C@H]3N2CCN(C)CC2)cc1C#Cc1cnc2cccnn12
Basic Information
| ChEMBL ID | CHEMBL5081443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPLVEFPXYUJTQJ-HHHXNRCGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
4.47
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KU812 cell line CHEMBL613997 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| K562 CHEMBL385 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.51 | 7.51 | 31.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KU812 cell line | IC50 | = | 2.7 | nM | 8.57 | Cytotoxicity against human KU812 cells assessed as inhibition of cell growth mea... | 34011155 |
| K562 | IC50 | = | 3.6 | nM | 8.44 | Cytotoxicity against human K562 cells assessed as cell growth inhibition measure... | 34011155 |
| BaF3 | IC50 | = | 31.2 | nM | 7.51 | Cytotoxicity against mouse BAF3 cells expressing native BCR-ABL assessed as inhi... | 34011155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34011155 | 10.1021/acs.jmedchem.1c00082 | BaF3 | 2 |
| 34011155 | 10.1021/acs.jmedchem.1c00082 | K562 | 1 |
| 34011155 | 10.1021/acs.jmedchem.1c00082 | KU812 cell line | 1 |
| 34011155 | 10.1021/acs.jmedchem.1c00082 | U-937 | 1 |
| 34011155 | 10.1021/acs.jmedchem.1c00082 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine