Compound Detail
CHEMBL1581674
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CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2ccc(F)cc2s1.Cl
Basic Information
| ChEMBL ID | CHEMBL1581674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOZRHAMGRYQYDN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1625908 |
| Active Moiety | CHEMBL1625908 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
4.78
ALogP
6
HBA
0
HBD
73.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.9
IC50 2 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; mu & delta CHEMBL2095149 | EC50 | 5.9 | 5.9 | 1272.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.48 | 5.48 | 3284.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.09 | 5.09 | 8200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 4.32 | 4.32 | 47900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; mu & delta | EC50 | = | 1272.0 | nM | 5.9 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
| Mu-type opioid receptor | EC50 | = | 3284.0 | nM | 5.48 | PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (... | - |
| Unchecked | EC50 | = | 8200.0 | nM | 5.09 | PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... | - |
| Unchecked | IC50 | = | 24700.0 | nM | 4.61 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... | - |
| Apoptotic protease-activating factor 1 | IC50 | = | 47900.0 | nM | 4.32 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... | - |
Data from ChEMBL 36 via Core Engine