Compound Detail
CHEMBL1554920
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Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4cccc(-c5cnnc(O)c5)c4)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1554920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXVIREXFTYTKOW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1624062 |
| Active Moiety | CHEMBL1624062 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
572.5
MW (Da)
6.18
ALogP
7
HBA
3
HBD
122.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.29 | 5.165 | 5100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 5100.0 | nM | 5.29 | PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... | - |
| Kappa-type opioid receptor | IC50 | = | 9010.0 | nM | 5.04 | PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... | - |
Data from ChEMBL 36 via Core Engine