Compound Detail
CHEMBL3099621
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c1ccc(C(=C(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(OCCN3CCCCCC3)cc2)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3099621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKNBFDFVPXQOMJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
614.9
MW (Da)
9.20
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.43
Ki 2 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome component C5 CHEMBL4208 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Proteasome component C5 CHEMBL4208 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome component C5 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed... | 24321833 |
| Proteasome component C5 | Ki | = | 1020.0 | nM | 5.99 | Competitive inhibition of PGPH-like activity of human 20S proteasome beta 1 subu... | 24321833 |
| Proteasome Macropain subunit MB1 | Ki | = | 1100.0 | nM | 5.96 | Noncompetitive inhibition of chymotrypsin-like activity of human 20S proteasome ... | 24321833 |
| Proteasome Macropain subunit MB1 | IC50 | = | 1180.0 | nM | 5.93 | Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit ... | 24321833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24321833 | 10.1016/j.ejmech.2013.11.009 | Proteasome Macropain subunit MB1 | 2 |
| 24321833 | 10.1016/j.ejmech.2013.11.009 | Proteasome component C5 | 2 |
| 24321833 | 10.1016/j.ejmech.2013.11.009 | HL-60 | 1 |
| 24321833 | 10.1016/j.ejmech.2013.11.009 | Proteasome Macropain subunit | 1 |
| 24321833 | 10.1016/j.ejmech.2013.11.009 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine