Compound Detail
CHEMBL3884083
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CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCNC(=O)[C@H](Cc1ccncc1)NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3884083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NASPEMYKFORLTJ-MHZLTWQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
627.6
MW (Da)
5.17
ALogP
8
HBA
2
HBD
111.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione hydrolase 1 proenzyme CHEMBL5696 | IC50 | 4.57 | 4.57 | 26900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.46 | 4.46 | 34900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione hydrolase 1 proenzyme | IC50 | = | 26900.0 | nM | 4.57 | Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincub... | 27620969 |
| NON-PROTEIN TARGET | IC50 | = | 34900.0 | nM | 4.46 | Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition a... | 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