Compound Detail
CHEMBL5170705
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CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5170705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZCFXTPLBWULJY-DJJJIMSYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
609.0
MW (Da)
5.39
ALogP
10
HBA
2
HBD
141.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 7.98 | 7.08 | 10.6 | 2 |
| K562 CHEMBL385 | IC50 | 4.96 | 4.96 | 10850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcr/Abl fusion protein | IC50 | = | 10.57 | nM | 7.98 | Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence ... | 35561654 |
| Bcr/Abl fusion protein | IC50 | = | 667.22 | nM | 6.18 | Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presen... | 35561654 |
| K562 | IC50 | = | 10850.0 | nM | 4.96 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 35561654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35561654 | 10.1016/j.ejmech.2022.114425 | Bcr/Abl fusion protein | 2 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | Unchecked | 1 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | K562 | 1 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | BaF3 | 1 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | K562/Adr | 1 |
Data from ChEMBL 36 via Core Engine