Compound Detail
CHEMBL3885260
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COc1ccc(C[C@H](NC(C)=O)C(=O)NCCCOc2c(CCSC)c(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3885260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKZLWQDVQLAYJR-LJAQVGFWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
656.6
MW (Da)
5.79
ALogP
8
HBA
2
HBD
107.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.83 | 4.83 | 14800.0 | 1 |
| Glutathione hydrolase 1 proenzyme CHEMBL5696 | IC50 | 4.46 | 4.46 | 34800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 14800.0 | nM | 4.83 | Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition a... | 27620969 |
| Glutathione hydrolase 1 proenzyme | IC50 | = | 34800.0 | nM | 4.46 | 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