Compound Detail
CHEMBL3298986
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CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3298986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRRKWFRTDFOWAB-SANMLTNESA-N |
4
Targets
6
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.96
ALogP
7
HBA
6
HBD
132.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.1
Ki 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 10.1 | 9.55 | 0.1 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.2 | 8.2 | 6.3 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.2 | 7.2 | 63.1 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 6.2 | 6.2 | 631.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 1.0 | % | Rattus norvegicus |
| F | 5.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.07943 | nM | 10.1 | Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP a... | 24835980 |
| Beta-2 adrenergic receptor | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at human beta2 adrenergic receptor in human BEAS-2B cells by cA... | 24835980 |
| Beta-1 adrenergic receptor | EC50 | = | 6.31 | nM | 8.2 | Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP a... | 24835980 |
| Beta-2 adrenergic receptor | Ki | = | 6.31 | nM | 8.2 | Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expre... | 24835980 |
| Beta-3 adrenergic receptor | EC50 | = | 63.1 | nM | 7.2 | Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP a... | 24835980 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 630.96 | nM | 6.2 | Inhibition of muscarinic acetylcholine receptor M2 (unknown origin) | 24835980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Beta-2 adrenergic receptor | 4 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Unchecked | 2 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Cavia porcellus | 2 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Rattus norvegicus | 2 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Canis familiaris | 2 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Beta-1 adrenergic receptor | 1 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Beta-3 adrenergic receptor | 1 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24835980 | 10.1016/j.bmcl.2014.04.095 | Muscarinic acetylcholine receptor M2 | 1 |
Data from ChEMBL 36 via Core Engine