Compound Detail
CHEMBL3670638
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COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCCO6)C5)cc4)C3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL3670638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGJFPWDOUNOKFZ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
3.01
ALogP
8
HBA
0
HBD
90.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL4730 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.8 | 7.7733 | 16.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 2.0 | nM | 8.7 | Ex vivo receptor occupancy at MCHR1 in po dosed C57BL/6J mouse brain assessed as... | 26741166 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 3.0 | nM | 8.52 | Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scin... | 26741166 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 16.0 | nM | 7.8 | Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated ... | 26741166 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 16.0 | nM | 7.8 | Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protei... | - |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 19.0 | nM | 7.72 | Activation Assay: Melanin Concentrating Hormone Receptor 1 (MCHR1) is a G-protei... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human ERG by IonWork assay | 26741166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31310524 | 10.1021/acs.jmedchem.9b00030 | No relevant target | 3 |
| 31310524 | 10.1021/acs.jmedchem.9b00030 | Epoxide hydrolase 1 | 3 |
| 26741166 | 10.1021/acs.jmedchem.5b01654 | Melanin-concentrating hormone receptor 1 | 2 |
| 26741166 | 10.1021/acs.jmedchem.5b01654 | No relevant target | 2 |
| 26741166 | 10.1021/acs.jmedchem.5b01654 | ADMET | 2 |
| 26741166 | 10.1021/acs.jmedchem.5b01654 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26741166 | 10.1021/acs.jmedchem.5b01654 | Liver microsome | 1 |
| 26741166 | 10.1021/acs.jmedchem.5b01654 | Mus musculus | 1 |
| 31310524 | 10.1021/acs.jmedchem.9b00030 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine