Compound Detail
CHEMBL1460676
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Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1.Cl
Basic Information
| ChEMBL ID | CHEMBL1460676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCBOUHQOBPIIQM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1621632 |
| Active Moiety | CHEMBL1621632 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
4.95
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 4 meas. best 5.05
IC50 2 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin-conjugating enzyme E2 N CHEMBL6089 | IC50 | 5.14 | 5.05 | 7229.0 | 2 |
| Opioid receptors; mu & delta CHEMBL2095149 | EC50 | 5.05 | 5.05 | 8901.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 4.99 | 4.99 | 10199.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.96 | 4.96 | 10900.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | EC50 | 4.24 | 4.24 | 57800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 7229.0 | nM | 5.14 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
| Opioid receptors; mu & delta | EC50 | = | 8901.0 | nM | 5.05 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
| Mu-type opioid receptor | EC50 | = | 10199.0 | nM | 4.99 | PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (... | - |
| Unchecked | EC50 | = | 10900.0 | nM | 4.96 | PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... | - |
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 10983.0 | nM | 4.96 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
| Type-1 angiotensin II receptor | EC50 | = | 57800.0 | nM | 4.24 | PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor T... | - |
Data from ChEMBL 36 via Core Engine