Compound Detail
CHEMBL4640167
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Basic Information
| ChEMBL ID | CHEMBL4640167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZODYVVQSGBLLAM-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
426.9
MW (Da)
4.52
ALogP
8
HBA
3
HBD
106.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.08
EC50 2 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NEDD8-activating enzyme E1 regulatory subunit CHEMBL2016431 | EC50 | 5.45 | 5.45 | 3560.0 | 2 |
| MGC-803 CHEMBL3706566 | IC50 | 5.08 | 5.08 | 8220.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.03 | 5.03 | 9280.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 5.02 | 5.02 | 9640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NEDD8-activating enzyme E1 regulatory subunit | EC50 | = | 3560.0 | nM | 5.45 | Inhibition of NAE-mediated neddylation in human MGC803 cells assessed as reducti... | 31740251 |
| NEDD8-activating enzyme E1 regulatory subunit | EC50 | = | 3560.0 | nM | 5.45 | Inhibition of NAE-mediated neddylation in human MGC-803 cells assessed as effect... | 35131538 |
| MGC-803 | IC50 | = | 8220.0 | nM | 5.08 | Antiproliferative activity against human MGC803 cells assessed as inhibition of ... | 31740251 |
| PC-3 | IC50 | = | 9280.0 | nM | 5.03 | Antiproliferative activity against human PC3 cells assessed as inhibition of cel... | 31740251 |
| ECa-109 cell line | IC50 | = | 9640.0 | nM | 5.02 | Antiproliferative activity against human EC109 cells assessed as inhibition of c... | 31740251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31740251 | 10.1016/j.bmcl.2019.126791 | MGC-803 | 22 |
| 31740251 | 10.1016/j.bmcl.2019.126791 | NEDD8-activating enzyme E1 regulatory subunit | 8 |
| 31740251 | 10.1016/j.bmcl.2019.126791 | PC-3 | 1 |
| 31740251 | 10.1016/j.bmcl.2019.126791 | ECa-109 cell line | 1 |
| 35131538 | 10.1016/j.ejmech.2022.114156 | NEDD8-activating enzyme E1 regulatory subunit | 1 |
Data from ChEMBL 36 via Core Engine