Compound Detail
CHEMBL4869021
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CNC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
Basic Information
| ChEMBL ID | CHEMBL4869021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOWYIWAYBWYUNF-DPVRBTCJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.1
MW (Da)
2.50
ALogP
10
HBA
4
HBD
156.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 8.43 | 7.395 | 3.7 | 2 |
| NEDD8 activating enzyme CHEMBL3831283 | IC50 | 6.02 | 6.02 | 956.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SUMO-activating enzyme | IC50 | = | 3.7 | nM | 8.43 | Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... | 33631934 |
| SUMO-activating enzyme | IC50 | = | 436.0 | nM | 6.36 | Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... | 33631934 |
| NEDD8 activating enzyme | IC50 | = | 956.0 | nM | 6.02 | Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr... | 33631934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33631934 | 10.1021/acs.jmedchem.0c01491 | SUMO-activating enzyme | 2 |
| 33631934 | 10.1021/acs.jmedchem.0c01491 | Unchecked | 1 |
| 33631934 | 10.1021/acs.jmedchem.0c01491 | NEDD8 activating enzyme | 1 |
Data from ChEMBL 36 via Core Engine