Compound Detail
CHEMBL4282448
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COc1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)ccc1OCCCCn1ccnc1
Basic Information
| ChEMBL ID | CHEMBL4282448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIPBRWXQEMBQCO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
5.91
ALogP
9
HBA
2
HBD
116.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K-562R CHEMBL4296447 | IC50 | 4.57 | 4.57 | 27100.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.53 | 4.53 | 29510.0 | 1 |
| Heme oxygenase 1 CHEMBL5035 | IC50 | 4.25 | 4.25 | 56610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K-562R | IC50 | = | 27100.0 | nM | 4.57 | Cytotoxicity against human K562R cells assessed as decrease in cell viability af... | 30261468 |
| K562 | IC50 | = | 29510.0 | nM | 4.53 | Cytotoxicity against imatinib-sensitive human K562 cells assessed as decrease in... | 30261468 |
| Heme oxygenase 1 | IC50 | = | 56610.0 | nM | 4.25 | Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction ... | 30261468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30261468 | 10.1016/j.ejmech.2018.09.048 | K-562R | 5 |
| 30261468 | 10.1016/j.ejmech.2018.09.048 | Lymphocyte | 1 |
| 30261468 | 10.1016/j.ejmech.2018.09.048 | Bcr/Abl fusion protein | 1 |
| 30261468 | 10.1016/j.ejmech.2018.09.048 | K562 | 1 |
| 30261468 | 10.1016/j.ejmech.2018.09.048 | Heme oxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine