Compound Detail
CHEMBL1080982
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Basic Information
| ChEMBL ID | CHEMBL1080982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXODNTBQCNWAAG-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.24
ALogP
6
HBA
2
HBD
79.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.1 | 6.85 | 79.4 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.22 | 5.09 | 6000.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.9 | 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 | = | 79.43 | nM | 7.1 | Inhibition of H+/K+ ATPase in parietal cells assessed as inhibition of pentagast... | 19846298 |
| Unchecked | IC50 | = | 251.19 | nM | 6.6 | Inhibition of H+/K+ ATPase at pH 7.4 | 19846298 |
| Cytochrome P450 3A4 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of CYP3A4 using diethoxyfluorescein substrate | 19846298 |
| Cytochrome P450 3A4 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate | 19846298 |
| Cytochrome P450 2C9 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of CYP2C9 | 19846298 |
| Cytochrome P450 2D6 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of CYP2D6 | 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 | Cytochrome P450 3A4 | 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 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