Compound Detail
CHEMBL499209
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
Basic Information
| ChEMBL ID | CHEMBL499209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQYPXJSQDNSMCF-FOLATPDUSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
2.54
ALogP
6
HBA
6
HBD
183.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5967 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.38 | nM | 9.42 | Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane | 19435668 |
| Delta-type opioid receptor | IC50 | = | 89.0 | nM | 7.05 | Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar ra... | 19435668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19435668 | 10.1016/j.bmc.2009.04.046 | Mu-type opioid receptor | 1 |
| 19435668 | 10.1016/j.bmc.2009.04.046 | Delta-type opioid receptor | 1 |
| 19435668 | 10.1016/j.bmc.2009.04.046 | Unchecked | 1 |
| 19435668 | 10.1016/j.bmc.2009.04.046 | Brain | 1 |
Data from ChEMBL 36 via Core Engine