Compound Detail
CHEMBL1586169
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Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)OC2CC(C)CCC2C(C)C)c1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL1586169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYYQKESQKWKCFV-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1625353 |
| Active Moiety | CHEMBL1625353 |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
5.36
ALogP
4
HBA
0
HBD
44.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.25
IC50 3 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.25 | 5.7767 | 565.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.13 | 5.095 | 7430.0 | 2 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 5.05 | 5.05 | 8850.0 | 1 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 565.0 | nM | 6.25 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Unchecked | EC50 | = | 736.0 | nM | 6.13 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Unchecked | IC50 | = | 7430.0 | nM | 5.13 | PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... | - |
| Unchecked | IC50 | = | 8630.0 | nM | 5.06 | PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... | - |
| Neurotensin receptor type 1 | EC50 | = | 8850.0 | nM | 5.05 | PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... | - |
| X-box-binding protein 1 | IC50 | = | 10000.0 | nM | 5.0 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| Unchecked | EC50 | = | 11164.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... | - |
Data from ChEMBL 36 via Core Engine