Compound Detail
CHEMBL592637
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CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL592637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFAUREOOURUGSY-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
751.0
MW (Da)
4.08
ALogP
9
HBA
6
HBD
208.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.04
EC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-N-BE(2)-M17 CHEMBL4296494 | EC50 | 5.01 | 5.01 | 9800.0 | 1 |
| SK-N-MC CHEMBL614163 | IC50 | 4.04 | 4.04 | 92360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-N-BE(2)-M17 | EC50 | = | 9800.0 | nM | 5.01 | Cytoprotection against PQ-induced cell death in human SK-N-BE(2)-M17 cells asses... | 28285915 |
| SK-N-MC | IC50 | = | 92360.0 | nM | 4.04 | Toxicity in human SK-N-MC cells by MTT method | 20041672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28285915 | 10.1016/j.bmcl.2017.03.001 | SK-N-BE(2)-M17 | 11 |
| 28285915 | 10.1016/j.bmcl.2017.03.001 | No relevant target | 4 |
| 20041672 | 10.1021/jm9016703 | No relevant target | 3 |
| 20041672 | 10.1021/jm9016703 | SK-N-MC | 2 |
| 20041672 | 10.1021/jm9016703 | Serotransferrin | 2 |
| 28285915 | 10.1016/j.bmcl.2017.03.001 | Astrocyte | 2 |
| 20041672 | 10.1021/jm9016703 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine