Compound Detail
CHEMBL3754062
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CC(=O)N[C@@H](CSC(=S)NCC1CCCC(CNC(=S)SC[C@H](NC(C)=O)C(=O)O)C1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3754062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMYQMHQDPSVNFO-CKUJCDMFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
552.8
MW (Da)
1.19
ALogP
8
HBA
6
HBD
156.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BALB/3T3 CHEMBL613876 | IC50 | 5.23 | 5.23 | 5880.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 4.93 | 4.93 | 11660.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.89 | 4.89 | 12850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BALB/3T3 | IC50 | = | 5880.0 | nM | 5.23 | Cytotoxicity against mouse BALB/3T3 cells after 72 hrs by SRB assay | 26639764 |
| LoVo | IC50 | = | 11660.0 | nM | 4.93 | Antiproliferative activity against human LoVo cells assessed as reduction in cel... | 26639764 |
| NON-PROTEIN TARGET | IC50 | = | 12850.0 | nM | 4.89 | Antiproliferative activity against human LoVo/DX cells assessed as reduction in ... | 26639764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26639764 | 10.1016/j.bmcl.2015.11.045 | LoVo | 1 |
| 26639764 | 10.1016/j.bmcl.2015.11.045 | NON-PROTEIN TARGET | 1 |
| 26639764 | 10.1016/j.bmcl.2015.11.045 | Histone deacetylase | 1 |
| 26639764 | 10.1016/j.bmcl.2015.11.045 | BALB/3T3 | 1 |
| 26639764 | 10.1016/j.bmcl.2015.11.045 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine