Compound Detail
CHEMBL4594173
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CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C
Basic Information
| ChEMBL ID | CHEMBL4594173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVVZHJCUNXOYDW-KYJUHHDHSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
2.74
ALogP
8
HBA
6
HBD
141.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.81
Ki 2 meas. best 9.12
Kd 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 8.89 | 8.89 | 1.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.81 | 8.495 | 1.5 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 8.05 | 8.05 | 8.9 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 7.58 | 7.58 | 26.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.7586 | nM | 9.12 | Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-2 adrenergic receptor | Kd | = | 1.288 | nM | 8.89 | Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 1.549 | nM | 8.81 | Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in H... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 6.607 | nM | 8.18 | Antagonist activity at beta2 adrenergic receptor (unknown origin) stably express... | 31298548 |
| Beta-1 adrenergic receptor | Ki | = | 8.913 | nM | 8.05 | Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-1 adrenergic receptor | IC50 | = | 26.3 | nM | 7.58 | Antagonist activity at beta1 adrenergic receptor (unknown origin) stably express... | 31298548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Beta-2 adrenergic receptor | 8 |
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Unchecked | 2 |
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Beta-1 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine