Compound Detail
CHEMBL2322196
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O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c(O)c12
Basic Information
| ChEMBL ID | CHEMBL2322196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNOJWNDGCRZBBA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
5.13
ALogP
10
HBA
6
HBD
181.8
PSA (Ų)
0.18
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NEDD8-activating enzyme E1 regulatory subunit CHEMBL2016431 | IC50 | 5.3 | 5.0 | 5000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NEDD8-activating enzyme E1 regulatory subunit | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of NAE (unknown origin) assessed as decrease in NEDD8-Ubcl2 formation | 23360215 |
| NEDD8-activating enzyme E1 regulatory subunit | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of NAE (unknown origin)-catalyzed transthiolation of NEDD8 from NAE t... | 23360215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23360215 | 10.1021/jm301420b | NEDD8-activating enzyme E1 regulatory subunit | 2 |
Data from ChEMBL 36 via Core Engine