Compound Detail
CHEMBL3215667
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Basic Information
| ChEMBL ID | CHEMBL3215667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWAWAICDMZDUEC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2079503 |
| Active Moiety | CHEMBL2079503 |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
5.40
ALogP
6
HBA
2
HBD
79.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
EC50 1 meas. best 6.4
Ki 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.3 | 5.3 | 5050.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.54 | 4.54 | 28700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 27.0 | nM | 7.57 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cel... | 24900459 |
| Mu-type opioid receptor | EC50 | = | 400.0 | nM | 6.4 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 24900459 |
| Nitric oxide synthase 1 | IC50 | = | 5050.0 | nM | 5.3 | Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to... | 24900459 |
| Nitric oxide synthase, inducible | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of human recombinant iNOS assessed as conversion of [3H]L-arginine to... | 24900459 |
| Nitric oxide synthase 3 | IC50 | = | 28700.0 | nM | 4.54 | Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to... | 24900459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900459 | 10.1021/ml200268w | Mu-type opioid receptor | 2 |
| 24900459 | 10.1021/ml200268w | Nitric oxide synthase 1 | 1 |
| 24900459 | 10.1021/ml200268w | Nitric oxide synthase 3 | 1 |
| 24900459 | 10.1021/ml200268w | Nitric oxide synthase, inducible | 1 |
Data from ChEMBL 36 via Core Engine