Compound Detail
CHEMBL251572
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COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
Basic Information
| ChEMBL ID | CHEMBL251572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULIYXIKMMCLXFK-CALCHBBNSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
1
Known Names
Molecular Properties
484.6
MW (Da)
3.76
ALogP
7
HBA
1
HBD
74.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Growth hormone secretagogue receptor type 1 CHEMBL4616 | EC50 | 9.8 | 9.8 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 250.0 | nM | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Growth hormone secretagogue receptor type 1 | EC50 | = | 0.1585 | nM | 9.8 | Agonist activity at GSHR by FLIPR assay | 17942309 |
| Growth hormone secretagogue receptor type 1 | EC50 | = | 0.1585 | nM | 9.8 | Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay | 19128969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17942309 | 10.1016/j.bmcl.2007.09.067 | Rattus norvegicus | 4 |
| 17942309 | 10.1016/j.bmcl.2007.09.067 | Growth hormone secretagogue receptor type 1 | 2 |
| 17942309 | 10.1016/j.bmcl.2007.09.067 | No relevant target | 2 |
| 17942309 | 10.1016/j.bmcl.2007.09.067 | Liver microsomes | 2 |
| 19128969 | 10.1016/j.bmcl.2008.12.042 | Growth hormone secretagogue receptor type 1 | 2 |
| 17942309 | 10.1016/j.bmcl.2007.09.067 | Motilin receptor | 1 |
| 17942309 | 10.1016/j.bmcl.2007.09.067 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine