Compound Detail
CHEMBL5279955
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O=C1CCC(N2Cc3c(SCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL5279955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRGISIMVAZWDHL-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
890.5
MW (Da)
6.59
ALogP
11
HBA
3
HBD
156.1
PSA (Ų)
0.05
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.92
Kd 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Kd | 5.32 | 5.32 | 4740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 12.0 | nM | 7.92 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 36306539 |
| Tyrosine-protein kinase ABL1 | Kd | = | 4740.0 | nM | 5.32 | Binding affinity to recombinant ABL (unknown origin) | 36306539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36306539 | 10.1016/j.ejmech.2022.114810 | Protein cereblon/BCR/ABL | 19 |
| 36306539 | 10.1016/j.ejmech.2022.114810 | Unchecked | 12 |
| 36306539 | 10.1016/j.ejmech.2022.114810 | K562 | 3 |
| 36306539 | 10.1016/j.ejmech.2022.114810 | Bcr/Abl fusion protein | 3 |
| 36306539 | 10.1016/j.ejmech.2022.114810 | Signal transducer and activator of transcription 5A | 3 |
| 36306539 | 10.1016/j.ejmech.2022.114810 | Crk-like protein | 3 |
| 36306539 | 10.1016/j.ejmech.2022.114810 | Protein cereblon-BCR-ABL | 2 |
| 36306539 | 10.1016/j.ejmech.2022.114810 | ADMET | 1 |
| 36306539 | 10.1016/j.ejmech.2022.114810 | Tyrosine-protein kinase ABL1 | 1 |
| 36306539 | 10.1016/j.ejmech.2022.114810 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine