Compound Detail
CHEMBL1087758
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Basic Information
| ChEMBL ID | CHEMBL1087758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXPLYKRKIFPEOA-BLLLJJGKSA-N |
6
Targets
9
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
4.42
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.25 | 5.7733 | 56.2 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.8 | 6.675 | 158.5 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 38.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 56.23 | nM | 7.25 | Inhibition of CYP3A4 assessed as ratio of IC50 at 0 mins to IC50 at 10 mins usin... | 19846298 |
| Unchecked | IC50 | = | 158.49 | nM | 6.8 | Inhibition of H+/K+ ATPase at pH 7.4 | 19846298 |
| Unchecked | IC50 | = | 281.84 | nM | 6.55 | Inhibition of H+/K+ ATPase in parietal cells assessed as inhibition of pentagast... | 19846298 |
| Cytochrome P450 2C9 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of CYP2C9 | 19846298 |
| Cytochrome P450 1A2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CYP1A2 | 19846298 |
| Cytochrome P450 2D6 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of CYP2D6 | 19846298 |
| Cytochrome P450 2C19 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of CYP2C19 | 19846298 |
| Cytochrome P450 3A4 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of CYP3A4 using diethoxyfluorescein substrate | 19846298 |
| Cytochrome P450 3A4 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate | 19846298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Cytochrome P450 3A4 | 4 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Liver microsomes | 2 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Cytochrome P450 2D6 | 2 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Unchecked | 2 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | ADMET | 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