Compound Detail
CHEMBL3589154
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Basic Information
| ChEMBL ID | CHEMBL3589154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRPZZKMUWKOODM-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
456.9
MW (Da)
4.93
ALogP
7
HBA
1
HBD
73.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Ki 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.89 | 7.845 | 13.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.008 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | Ki | = | 7.2 | nM | 8.14 | Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting... | 26386604 |
| Unchecked | Ki | = | 7.9 | nM | 8.1 | Displacement of [Phe13, [125I]Tyr19]-MCH from human MCHR1 E4Q/A5T double mutant ... | 26022839 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibit... | 26022839 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 16.0 | nM | 7.8 | Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibit... | 26386604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27564419 | 10.1021/acs.jmedchem.6b00676 | ADMET | 5 |
| 26386604 | 10.1016/j.bmcl.2015.09.018 | Melanin-concentrating hormone receptor 1 | 3 |
| 27564419 | 10.1021/acs.jmedchem.6b00676 | No relevant target | 2 |
| 26022839 | 10.1016/j.bmcl.2015.05.008 | Unchecked | 1 |
| 26022839 | 10.1016/j.bmcl.2015.05.008 | Melanin-concentrating hormone receptor 1 | 1 |
| 26386604 | 10.1016/j.bmcl.2015.09.018 | Brain | 1 |
| 26386604 | 10.1016/j.bmcl.2015.09.018 | Rattus norvegicus | 1 |
| 27564419 | 10.1021/acs.jmedchem.6b00676 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine