Compound Detail
CHEMBL1835860
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CC(=O)O.O=C(CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NC1CCCC1
Basic Information
| ChEMBL ID | CHEMBL1835860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKXCQFLSRBVZSF-YNMZEGNTSA-N |
| Parent Compound | CHEMBL1852632 |
| Active Moiety | CHEMBL1852632 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
4.29
ALogP
7
HBA
7
HBD
152.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.5 | 9.5 | 0.3 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.3162 | nM | 9.5 | Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP... | 21925889 |
| Beta-1 adrenergic receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human beta1 receptor expressed in CHO cells assessed as cAMP... | 21925889 |
| Beta-3 adrenergic receptor | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP... | 21925889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21925889 | 10.1016/j.bmc.2011.08.043 | Beta-2 adrenergic receptor | 2 |
| 21925889 | 10.1016/j.bmc.2011.08.043 | Beta-1 adrenergic receptor | 1 |
| 21925889 | 10.1016/j.bmc.2011.08.043 | Beta-3 adrenergic receptor | 1 |
| 21925889 | 10.1016/j.bmc.2011.08.043 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine