Compound Detail
CHEMBL589694
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CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL589694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDTMUAXNMBDCMA-XHLNEMQHSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
561.1
MW (Da)
5.39
ALogP
5
HBA
1
HBD
55.9
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.85
IC50 1 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.85 | 5.3233 | 1413.0 | 3 |
| HEK293 CHEMBL614818 | IC50 | 4.71 | 4.71 | 19490.0 | 1 |
| Insulin-degrading enzyme CHEMBL1293287 | EC50 | 4.27 | 4.27 | 53428.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1413.0 | nM | 5.85 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Unchecked | EC50 | = | 8471.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| Unchecked | EC50 | = | 8930.0 | nM | 5.05 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| HEK293 | IC50 | = | 19490.0 | nM | 4.71 | PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... | - |
| Insulin-degrading enzyme | EC50 | = | 53428.0 | nM | 4.27 | PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine