Compound Detail
CHEMBL5207040
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CC(=O)Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12
Basic Information
| ChEMBL ID | CHEMBL5207040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZMSPABNYFHEHD-LIRRHRJNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.4
MW (Da)
3.63
ALogP
7
HBA
4
HBD
129.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 8.5 | 7.685 | 3.1 | 2 |
| K562/Adr CHEMBL4296449 | IC50 | 5.91 | 5.91 | 1230.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.68 | 5.68 | 2090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcr/Abl fusion protein | IC50 | = | 3.15 | nM | 8.5 | Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence ... | 35561654 |
| Bcr/Abl fusion protein | IC50 | = | 135.44 | nM | 6.87 | Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presen... | 35561654 |
| K562/Adr | IC50 | = | 1230.0 | nM | 5.91 | Antiproliferative activity against human Adriamycin-resistant K562/Adr cells ass... | 35561654 |
| K562 | IC50 | = | 2090.0 | nM | 5.68 | 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