Compound Detail
CHEMBL4096696
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Basic Information
| ChEMBL ID | CHEMBL4096696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFGIYZZPFRGARH-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
5.21
ALogP
3
HBA
1
HBD
48.7
PSA (Ų)
0.71
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.12
EC50 1 meas. best 6.24
Kd 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DCN1-like protein 1 CHEMBL4105838 | EC50 | 6.24 | 6.24 | 570.0 | 1 |
| DCN1-like protein 1 CHEMBL4105838 | Kd | 6.16 | 6.16 | 700.0 | 1 |
| DCN1-like protein 1 CHEMBL4105838 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 CHEMBL4523603 | IC50 | 6.1 | 6.1 | 798.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 394.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.137 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DCN1-like protein 1 | EC50 | = | 570.0 | nM | 6.24 | Inhibition of human DCN1-mediated cullin neddylation assessed as reduction in tr... | 29547696 |
| DCN1-like protein 1 | Kd | = | 700.0 | nM | 6.16 | Binding affinity biotinylated human GST-tagged DCN1 by ITC method | 29547696 |
| DCN1-like protein 1 | IC50 | = | 750.0 | nM | 6.12 | Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of pr... | 29547696 |
| DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 | IC50 | = | 798.0 | nM | 6.1 | TR-Fret Assay: The TR-FRET assay is illustrated in FIG. 3A and FIG. 3B. The TR-F... | - |
| DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 | IC50 | = | 800.0 | nM | 6.1 | TR-Fret Assay: The TR-FRET assay is illustrated in FIG. 3A and FIG. 3B. The TR-F... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29547696 | 10.1021/acs.jmedchem.7b01277 | DCN1-like protein 1 | 3 |
| 29547693 | 10.1021/acs.jmedchem.7b01282 | Liver | 2 |
| 29547696 | 10.1021/acs.jmedchem.7b01277 | No relevant target | 2 |
| 29547696 | 10.1021/acs.jmedchem.7b01277 | BJ | 1 |
| 29547696 | 10.1021/acs.jmedchem.7b01277 | HCC95 | 1 |
Data from ChEMBL 36 via Core Engine