Compound Detail
CHEMBL3883795
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COc1ccc(C[C@H](NS(C)(=O)=O)C(=O)NCCCOc2c(CCSC)c(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3883795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKISYNXNLQGAGL-NDEPHWFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
692.7
MW (Da)
5.20
ALogP
9
HBA
2
HBD
124.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione hydrolase 1 proenzyme CHEMBL5696 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione hydrolase 1 proenzyme | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincub... | 27620969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27620969 | 10.1016/j.ejmech.2016.09.002 | Glutathione hydrolase 1 proenzyme | 2 |
| 27620969 | 10.1016/j.ejmech.2016.09.002 | Unchecked | 1 |
| 27620969 | 10.1016/j.ejmech.2016.09.002 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine