Compound Detail
CHEMBL4580655
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Basic Information
| ChEMBL ID | CHEMBL4580655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNEKQHNZUGFLEO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
262.2
MW (Da)
1.44
ALogP
6
HBA
0
HBD
99.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 8 CHEMBL2157854 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| A549/TR CHEMBL4483226 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.67 | 4.67 | 21600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 8 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human USP8 using Ub-AMC as substrate | 32092586 |
| A549 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human A549 cells expressing NQO1 assessed as reduction in c... | 30508483 |
| A549/TR | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human A549/TR cells expressing NQO1 assessed as reduction i... | 30508483 |
| L02 | IC50 | = | 21600.0 | nM | 4.67 | Cytotoxicity against NQO1 deficient human L02 cells assessed as reduction in cel... | 30508483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30508483 | 10.1021/acs.jmedchem.8b01424 | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 30508483 | 10.1021/acs.jmedchem.8b01424 | A549 | 1 |
| 30508483 | 10.1021/acs.jmedchem.8b01424 | A549/TR | 1 |
| 30508483 | 10.1021/acs.jmedchem.8b01424 | Unchecked | 1 |
| 30508483 | 10.1021/acs.jmedchem.8b01424 | L02 | 1 |
| 32092586 | 10.1016/j.ejmech.2020.112107 | Ubiquitin carboxyl-terminal hydrolase 7 | 1 |
| 32092586 | 10.1016/j.ejmech.2020.112107 | Ubiquitin carboxyl-terminal hydrolase 8 | 1 |
Data from ChEMBL 36 via Core Engine