Compound Detail
CHEMBL1290150
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Basic Information
| ChEMBL ID | CHEMBL1290150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIAQGSGCZRZBSG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
5.26
ALogP
5
HBA
0
HBD
43.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Ki 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.017 | hr | Homo sapiens |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 2.267 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | Ki | = | 3.4 | nM | 8.47 | Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells | 20951036 |
| Cytochrome P450 3A4 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of CYP3A4 | 20951036 |
| Cytochrome P450 2C19 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of CYP2C19 | 20951036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20951036 | 10.1016/j.bmcl.2010.09.037 | Liver microsomes | 2 |
| 20951036 | 10.1016/j.bmcl.2010.09.037 | Melanin-concentrating hormone receptor 1 | 1 |
| 20951036 | 10.1016/j.bmcl.2010.09.037 | Cytochrome P450 2C19 | 1 |
| 20951036 | 10.1016/j.bmcl.2010.09.037 | Cytochrome P450 3A4 | 1 |
| 20951036 | 10.1016/j.bmcl.2010.09.037 | Cytochrome P450 1A2 | 1 |
| 20951036 | 10.1016/j.bmcl.2010.09.037 | Cytochrome P450 2B6 | 1 |
| 20951036 | 10.1016/j.bmcl.2010.09.037 | Cytochrome P450 2C9 | 1 |
| 20951036 | 10.1016/j.bmcl.2010.09.037 | Cytochrome P450 2D6 | 1 |
| 20951036 | 10.1016/j.bmcl.2010.09.037 | ADMET | 1 |
| 20951036 | 10.1016/j.bmcl.2010.09.037 | No relevant target | 1 |
| 20951036 | 10.1016/j.bmcl.2010.09.037 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine