Compound Detail
CHEMBL5175806
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CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
Basic Information
| ChEMBL ID | CHEMBL5175806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZTRUHFXPVXWRD-QTQZEZTPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
-0.64
ALogP
10
HBA
5
HBD
187.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NEDD8 activating enzyme CHEMBL3831283 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
| Ubiquitin-like modifier-activating enzyme 1 CHEMBL5924 | IC50 | 6.35 | 6.35 | 449.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 5.89 | 5.89 | 1280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NEDD8 activating enzyme | IC50 | = | 0.955 | nM | 9.02 | Inhibition of recombinant human APPBP1/UBA3 expressed in Escherichia coli assess... | 35131538 |
| Ubiquitin-like modifier-activating enzyme 1 | IC50 | = | 449.0 | nM | 6.35 | Inhibition of recombinant C-terminal His-tagged human full length UAE1 expressed... | 35131538 |
| Carbonic anhydrase 2 | IC50 | = | 730.0 | nM | 6.14 | Inhibition of human erythrocyte carbonic anhydrase 2 using 4-Nitrophenyl acetate... | 35131538 |
| SUMO-activating enzyme | IC50 | = | 1280.0 | nM | 5.89 | Inhibition of recombinant human SAE1/UBA2 expressed in Escherichia coli assessed... | 35131538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35131538 | 10.1016/j.ejmech.2022.114156 | NEDD8 activating enzyme | 1 |
| 35131538 | 10.1016/j.ejmech.2022.114156 | Ubiquitin-like modifier-activating enzyme 1 | 1 |
| 35131538 | 10.1016/j.ejmech.2022.114156 | SUMO-activating enzyme | 1 |
| 35131538 | 10.1016/j.ejmech.2022.114156 | Carbonic anhydrase 2 | 1 |
| 35131538 | 10.1016/j.ejmech.2022.114156 | CCRF-CEM | 1 |
| 35131538 | 10.1016/j.ejmech.2022.114156 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine