Compound Detail
CHEMBL3319223
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CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3319223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWFQFKFKWKWIEW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
13
PK Parameters
13
Publications
0
Known Names
Molecular Properties
621.2
MW (Da)
3.16
ALogP
10
HBA
2
HBD
124.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Growth hormone secretagogue receptor type 1 CHEMBL4616 | IC50 | 9.11 | 8.64 | 0.8 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Histone deacetylase CHEMBL2095943 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.9 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.69 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1200.0 | nM | Rattus norvegicus |
| Cmax | 580.0 | nM | Rattus norvegicus |
| Cmax | 1300.0 | nM | Mus musculus |
| Cmax | 11000.0 | nM | Canis lupus familiaris |
| F | 30.0 | % | Rattus norvegicus |
| F | 50.0 | % | Mus musculus |
| F | 87.0 | % | Canis lupus familiaris |
| Fu | 0.0035 | - | Rattus norvegicus |
| Fu | 0.006 | - | Mus musculus |
| Fu | 0.0078 | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Growth hormone secretagogue receptor type 1 | IC50 | = | 0.77 | nM | 9.11 | Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell mem... | 24967667 |
| Unchecked | IC50 | = | 1.1 | nM | 8.96 | Displacement of [125I]human ghrelin from mouse GHS-R1a expressed in HEK cell mem... | 24967667 |
| Histone deacetylase | IC50 | = | 3.4 | nM | 8.47 | Displacement of [125I]human ghrelin from rat GHS-R1a expressed in HEK cell membr... | 24967667 |
| Growth hormone secretagogue receptor type 1 | IC50 | = | 6.7 | nM | 8.17 | Inverse agonist activity at GHS-R1a (unknown origin) | 35157454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24967667 | 10.1021/jm500610n | Mus musculus | 7 |
| 24967667 | 10.1021/jm500610n | Rattus norvegicus | 5 |
| 24967667 | 10.1021/jm500610n | Canis familiaris | 4 |
| 24967667 | 10.1021/jm500610n | Growth hormone secretagogue receptor type 1 | 3 |
| 24967667 | 10.1021/jm500610n | Plasma | 3 |
| 24967667 | 10.1021/jm500610n | ADMET | 3 |
| 24967667 | 10.1021/jm500610n | NON-PROTEIN TARGET | 3 |
| 24967667 | 10.1021/jm500610n | MDCK | 2 |
| 24967667 | 10.1021/jm500610n | No relevant target | 1 |
| 24967667 | 10.1021/jm500610n | Nucleic Acid | 1 |
| 24967667 | 10.1021/jm500610n | Histone deacetylase | 1 |
| 24967667 | 10.1021/jm500610n | Unchecked | 1 |
| 35157454 | 10.1021/acs.jmedchem.1c02191 | Growth hormone secretagogue receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine