Compound Detail
CHEMBL149414
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Basic Information
| ChEMBL ID | CHEMBL149414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPCMDSRBULNETE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
3.36
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3614 | Kd | 9.52 | 9.52 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL270 | Kd | 9.3 | 8.735 | 0.5 | 2 |
| Delta-type opioid receptor CHEMBL269 | Kd | 7.85 | 7.85 | 14.0 | 1 |
| Opioid receptor CHEMBL2094129 | Kd | 5.38 | 5.38 | 4160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Kd | = | 0.3 | nM | 9.52 | Compound was evaluated for Opioid receptor kappa 1 affinity against the receptor... | 3007760 |
| Mu-type opioid receptor | Kd | = | 0.5 | nM | 9.3 | Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) | 3007760 |
| Mu-type opioid receptor | Kd | = | 6.7 | nM | 8.17 | Opioid receptor mu 2 affinity against the receptor site model site 2(mu2) | 3007760 |
| Delta-type opioid receptor | Kd | = | 14.0 | nM | 7.85 | Affinity against the Opioid receptor delta 1 | 3007760 |
| Opioid receptor | Kd | = | 4160.0 | nM | 5.38 | Compound was evaluated for opioid receptor affinity against the receptor site mo... | 3007760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3007760 | 10.1021/jm00154a018 | Opioid receptor | 4 |
| 3007760 | 10.1021/jm00154a018 | Mu-type opioid receptor | 2 |
| 3007760 | 10.1021/jm00154a018 | Delta-type opioid receptor | 1 |
| 3007760 | 10.1021/jm00154a018 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine