Compound Detail
CHEMBL5187868
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O=C(Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)ccc12)C1CC1
Basic Information
| ChEMBL ID | CHEMBL5187868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDGJWNZFGYFENB-YWZLYKJASA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
559.0
MW (Da)
4.38
ALogP
7
HBA
4
HBD
129.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 8.82 | 7.77 | 1.5 | 2 |
| BaF3 CHEMBL614524 | IC50 | 5.85 | 5.435 | 1420.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| K562/Adr CHEMBL4296449 | IC50 | 5.02 | 5.02 | 9570.0 | 1 |
| K-562R CHEMBL4296447 | IC50 | 4.4 | 4.4 | 40140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcr/Abl fusion protein | IC50 | = | 1.5 | nM | 8.82 | Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence ... | 35561654 |
| Bcr/Abl fusion protein | IC50 | = | 188.4 | nM | 6.72 | Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presen... | 35561654 |
| BaF3 | IC50 | = | 1420.0 | nM | 5.85 | Antiproliferative activity against mouse BaF3 cells expressing wild type Bcr-Abl... | 35561654 |
| K562 | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 35561654 |
| K562/Adr | IC50 | = | 9570.0 | nM | 5.02 | Antiproliferative activity against human Adriamycin-resistant K562/Adr cells ass... | 35561654 |
| BaF3 | IC50 | = | 9466.0 | nM | 5.02 | Antiproliferative activity against mouse BaF3 cells expressing Bcr-Abl T315I mut... | 35561654 |
| K-562R | IC50 | = | 40140.0 | nM | 4.4 | Antiproliferative activity against human K-562R cells expressing Bcr-Abl T315I m... | 35561654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35561654 | 10.1016/j.ejmech.2022.114425 | K562 | 14 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | BaF3 | 4 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | Bcr/Abl fusion protein | 3 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | Unchecked | 1 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | K562/Adr | 1 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | K-562R | 1 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | HEK293 | 1 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | EA.hy 926 | 1 |
| 35561654 | 10.1016/j.ejmech.2022.114425 | Signal transducer and activator of transcription 5A | 1 |
Data from ChEMBL 36 via Core Engine