Compound Detail
CHEMBL5203239
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Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1
Basic Information
| ChEMBL ID | CHEMBL5203239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLQPVUJUCFSACM-WFASDCNBSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.8
MW (Da)
3.14
ALogP
7
HBA
3
HBD
110.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 8.51 | 7.515 | 3.1 | 2 |
| K562 CHEMBL385 | IC50 | 4.98 | 4.98 | 10440.0 | 1 |
| K562/Adr CHEMBL4296449 | IC50 | 4.6 | 4.6 | 25160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcr/Abl fusion protein | IC50 | = | 3.11 | nM | 8.51 | Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence ... | 35561654 |
| Bcr/Abl fusion protein | IC50 | = | 302.82 | nM | 6.52 | Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presen... | 35561654 |
| K562 | IC50 | = | 10440.0 | nM | 4.98 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 35561654 |
| K562/Adr | IC50 | = | 25160.0 | nM | 4.6 | Antiproliferative activity against human Adriamycin-resistant K562/Adr cells ass... | 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