Compound Detail
CHEMBL5188784
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Cc1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
Basic Information
| ChEMBL ID | CHEMBL5188784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBIFJNMIVWVVAP-VMPREFPWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
650.2
MW (Da)
3.42
ALogP
5
HBA
5
HBD
145.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 3.81 | nM | 8.42 | Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC a... | 35286927 |
| Proteasome Macropain subunit MB1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC a... | 35286927 |
| HCT-116 | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human HCT-116 cells assessed as growth inhibi... | 35286927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35286927 | 10.1016/j.ejmech.2022.114252 | HCT-116 | 2 |
| 35286927 | 10.1016/j.ejmech.2022.114252 | THP-1 | 2 |
| 35286927 | 10.1016/j.ejmech.2022.114252 | Proteasome subunit beta type-8 | 1 |
| 35286927 | 10.1016/j.ejmech.2022.114252 | Proteasome Macropain subunit MB1 | 1 |
| 35286927 | 10.1016/j.ejmech.2022.114252 | Unchecked | 1 |
| 35286927 | 10.1016/j.ejmech.2022.114252 | DOHH-2 | 1 |
| 35286927 | 10.1016/j.ejmech.2022.114252 | Pfeiffer | 1 |
| 35286927 | 10.1016/j.ejmech.2022.114252 | HT-29 | 1 |
| 35286927 | 10.1016/j.ejmech.2022.114252 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine