Compound Detail
CHEMBL5089020
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Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)C[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc(NC2CC2)nc1
Basic Information
| ChEMBL ID | CHEMBL5089020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXSDWDXAYLNBGI-NDEPHWFRSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
4.80
ALogP
6
HBA
2
HBD
73.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KU812 cell line CHEMBL613997 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| K562 CHEMBL385 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| BaF3 CHEMBL614524 | IC50 | 8.46 | 8.185 | 3.5 | 2 |
| U-937 CHEMBL612794 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KU812 cell line | IC50 | = | 0.2 | nM | 9.7 | Cytotoxicity against human KU812 cells assessed as inhibition of cell growth mea... | 34011155 |
| K562 | IC50 | = | 0.6 | nM | 9.22 | Cytotoxicity against human K562 cells assessed as cell growth inhibition measure... | 34011155 |
| BaF3 | IC50 | = | 3.5 | nM | 8.46 | Cytotoxicity against mouse BAF3 cells expressing native BCR-ABL assessed as inhi... | 34011155 |
| BaF3 | IC50 | = | 12.4 | nM | 7.91 | Cytotoxicity against mouse BAF3 cells expressing BCR-ABL T315I mutant assessed a... | 34011155 |
| U-937 | IC50 | = | 165.0 | nM | 6.78 | Cytotoxicity against human U-937 cells assessed as inhibition of cell growth mea... | 34011155 |
| Jurkat | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human Jurkat cells assessed as inhibition of cell growth me... | 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