Compound Detail
CHEMBL559569
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Basic Information
| ChEMBL ID | CHEMBL559569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHRDCQFCAWLDBP-SBUREZEXSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
6.17
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.6
IC50 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nociceptin receptor CHEMBL2014 | Ki | 9.6 | 9.56 | 0.3 | 3 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nociceptin receptor | Ki | = | 0.253 | nM | 9.6 | Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in ... | 22541041 |
| Nociceptin receptor | Ki | = | 0.253 | nM | 9.6 | Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in ... | 21438532 |
| Nociceptin receptor | Ki | = | 0.33 | nM | 9.48 | Displacement of [3H]nociceptin from recombinant human nociceptin opioid receptor... | 26878436 |
| Mu-type opioid receptor | Ki | = | 58.0 | nM | 7.24 | Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in... | 26878436 |
| SARS-CoV-2 | IC50 | = | 770.0 | nM | 6.11 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00082J | Nociceptin receptor | 3 |
| 21438532 | 10.1021/jm101487v | Unchecked | 3 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 26878436 | 10.1021/acs.jmedchem.5b01499 | Nociceptin receptor | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 2 |
| 21438532 | 10.1021/jm101487v | Nociceptin receptor | 2 |
| 22541041 | 10.1021/jm201629q | Nociceptin receptor | 2 |
| 22541041 | 10.1021/jm201629q | Rattus norvegicus | 2 |
| 19527931 | 10.1016/j.bmc.2009.05.068 | Mus musculus | 2 |
| 22541041 | 10.1021/jm201629q | Kappa-type opioid receptor | 1 |
| 22541041 | 10.1021/jm201629q | Mu-type opioid receptor | 1 |
| 22541041 | 10.1021/jm201629q | Delta-type opioid receptor | 1 |
| 22541041 | 10.1021/jm201629q | Brain | 1 |
| 22541041 | 10.1021/jm201629q | Nucleic Acid | 1 |
| 22541041 | 10.1021/jm201629q | No relevant target | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | Caco-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | ADMET | 1 |
| 26878436 | 10.1021/acs.jmedchem.5b01499 | Mu-type opioid receptor | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine