Compound Detail
CHEMBL1079119
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Basic Information
| ChEMBL ID | CHEMBL1079119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXZUPBUEKFXTSD-INMULRNOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
3.78
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.09 | 5.945 | 810.0 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 4.81 | 4.81 | 15400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 810.0 | nM | 6.09 | Inhibition of CYP3A4 after 30 mins by fluorescence assay | 22342630 |
| Cytochrome P450 3A4 | IC50 | = | 1580.0 | nM | 5.8 | Inhibition of CYP3A4 after 30 mins by fluorescence microplate reader assay | 19689106 |
| Cholinesterase | IC50 | = | 15400.0 | nM | 4.81 | Inhibition of horse serum BChE after 2 mins by Ellman's reaction | 20964319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15504753 | 10.1038/sj.bjp.0706008 | ATP-dependent translocase ABCB1 | 2 |
| 30070833 | 10.1021/acs.jnatprod.8b00405 | PANC-1 | 2 |
| 30070833 | 10.1021/acs.jnatprod.8b00405 | PSN1 | 2 |
| 30070833 | 10.1021/acs.jnatprod.8b00405 | MIA PaCa-2 | 2 |
| 19689106 | 10.1021/np900266m | Cytochrome P450 3A4 | 1 |
| 20964319 | 10.1021/np100531x | Cholinesterase | 1 |
| 22342630 | 10.1016/j.bmcl.2012.01.081 | Cytochrome P450 3A4 | 1 |
| 22342630 | 10.1016/j.bmcl.2012.01.081 | Geotrichum | 1 |
| 22342630 | 10.1016/j.bmcl.2012.01.081 | ADMET | 1 |
| 11823753 | 10.1067/mcp.2002.121152 | Solute carrier organic anion transporter family member 1A5 | 1 |
| 10903978 | 10.1038/sj.bjp.0703433 | ATP-dependent translocase ABCB1 | 1 |
| 10583025 | 10.1046/j.1365-2125.1999.00052.x | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine