Compound Detail
CHEMBL2381071
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Basic Information
| ChEMBL ID | CHEMBL2381071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMJFHEYTYKKNJY-IBGZPJMESA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
4.63
ALogP
6
HBA
1
HBD
71.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of human recombinant CYP3A4 using BFC as substrate by fluorimetric as... | 23535328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23535328 | 10.1016/j.bmcl.2013.02.093 | Cytochrome P450 3A4 | 4 |
| 23535328 | 10.1016/j.bmcl.2013.02.093 | Rattus norvegicus | 3 |
| 23535328 | 10.1016/j.bmcl.2013.02.093 | Cytochrome P450 2C9 | 1 |
| 23535328 | 10.1016/j.bmcl.2013.02.093 | Cytochrome P450 2C19 | 1 |
| 23535328 | 10.1016/j.bmcl.2013.02.093 | Cytochrome P450 1A2 | 1 |
| 23535328 | 10.1016/j.bmcl.2013.02.093 | Cytochrome P450 2D6 | 1 |
| 23535328 | 10.1016/j.bmcl.2013.02.093 | Nucleic Acid | 1 |
| 23535328 | 10.1016/j.bmcl.2013.02.093 | Orexin receptor type 2 | 1 |
| 23535328 | 10.1016/j.bmcl.2013.02.093 | Orexin/Hypocretin receptor type 1 | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin receptor type 2 | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine