Compound Detail
CHEMBL4127843
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CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CCCCC[n+]1ccccc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4127843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMXKQXGOJVZLHR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4300783 |
| Active Moiety | CHEMBL4300783 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
4.11
ALogP
6
HBA
4
HBD
128.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.11 | 5.11 | 7860.0 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 7860.0 | nM | 5.11 | Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay | 29807796 |
| Heat shock protein 75 kDa, mitochondrial | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues... | 29807796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29807796 | 10.1016/j.bmcl.2018.05.031 | HCT-116 | 2 |
| 29807796 | 10.1016/j.bmcl.2018.05.031 | ADMET | 1 |
| 29807796 | 10.1016/j.bmcl.2018.05.031 | Heat shock protein 75 kDa, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine