Compound Detail
CHEMBL1079958
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1079958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHGFMOUZDYZILF-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
5.05
ALogP
5
HBA
1
HBD
51.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.05 | 39.8 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 22.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 39.81 | nM | 7.4 | Inhibition of H+/K+ ATPase at pH 7.4 | 19846298 |
| Unchecked | IC50 | = | 199.53 | nM | 6.7 | Inhibition of H+/K+ ATPase in parietal cells assessed as inhibition of pentagast... | 19846298 |
| Cytochrome P450 2C9 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of CYP2C9 | 19846298 |
| Cytochrome P450 3A4 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of CYP3A4 using diethoxyfluorescein substrate | 19846298 |
| Cytochrome P450 2C19 | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of CYP2C19 | 19846298 |
| Cytochrome P450 2D6 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of CYP2D6 | 19846298 |
| Cytochrome P450 1A2 | IC50 | = | 65000.0 | nM | 4.19 | Inhibition of CYP1A2 | 19846298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Liver microsomes | 2 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Unchecked | 2 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | No relevant target | 2 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Cytochrome P450 3A4 | 1 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Cytochrome P450 2D6 | 1 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Cytochrome P450 2C19 | 1 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Cytochrome P450 2C9 | 1 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine