Compound Detail
CHEMBL5208315
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CS(=O)(=O)Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1
Basic Information
| ChEMBL ID | CHEMBL5208315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKFZSHPZKXBMCK-BBRMVZONSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
529.9
MW (Da)
2.93
ALogP
8
HBA
3
HBD
130.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 9.31 | 8.135 | 0.5 | 2 |
| BaF3 CHEMBL614524 | IC50 | 5.38 | 5.27 | 4128.0 | 2 |
| K562/Adr CHEMBL4296449 | IC50 | 5.33 | 5.33 | 4720.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.3 | 5.3 | 5060.0 | 1 |
| K-562R CHEMBL4296447 | IC50 | 4.88 | 4.88 | 13350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcr/Abl fusion protein | IC50 | = | 0.49 | nM | 9.31 | Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence ... | 35561654 |
| Bcr/Abl fusion protein | IC50 | = | 110.85 | nM | 6.96 | Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presen... | 35561654 |
| BaF3 | IC50 | = | 4128.0 | nM | 5.38 | Antiproliferative activity against mouse BaF3 cells expressing Bcr-Abl T315I mut... | 35561654 |
| K562/Adr | IC50 | = | 4720.0 | nM | 5.33 | Antiproliferative activity against human Adriamycin-resistant K562/Adr cells ass... | 35561654 |
| K562 | IC50 | = | 5060.0 | nM | 5.3 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 35561654 |
| BaF3 | IC50 | = | 6960.0 | nM | 5.16 | Antiproliferative activity against mouse BaF3 cells expressing wild type Bcr-Abl... | 35561654 |
| K-562R | IC50 | = | 13350.0 | nM | 4.88 | 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 | 15 |
| 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