Compound Detail
CHEMBL1076210
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Basic Information
| ChEMBL ID | CHEMBL1076210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIIXUMVWJVOYNW-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
279.4
MW (Da)
4.41
ALogP
2
HBA
2
HBD
40.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.4 | 8.275 | 0.4 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.05 | 5.035 | 9000.0 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 19.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.3981 | nM | 9.4 | Inhibition of H+/K+ ATPase at pH 7.4 | 19846298 |
| Unchecked | IC50 | = | 70.79 | nM | 7.15 | Inhibition of H+/K+ ATPase in parietal cells assessed as inhibition of pentagast... | 19846298 |
| Cytochrome P450 2C19 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of CYP2C19 | 19846298 |
| Cytochrome P450 3A4 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of CYP3A4 using diethoxyfluorescein substrate | 19846298 |
| Cytochrome P450 3A4 | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate | 19846298 |
| Cytochrome P450 1A2 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of CYP1A2 | 19846298 |
| Cytochrome P450 2C9 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of CYP2C9 | 19846298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Unchecked | 3 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | No relevant target | 2 |
| 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 | ADMET | 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