Compound Detail
CHEMBL1076536
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Basic Information
| ChEMBL ID | CHEMBL1076536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZHNYWHADLVCEP-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
4.15
ALogP
3
HBA
0
HBD
26.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.26 | 5.005 | 5500.0 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 25.12 | nM | 7.6 | Inhibition of H+/K+ ATPase at pH 7.4 | 19846298 |
| Cytochrome P450 1A2 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of CYP1A2 | 19846298 |
| Cytochrome P450 2D6 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of CYP2D6 | 19846298 |
| Cytochrome P450 3A4 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of CYP3A4 using diethoxyfluorescein substrate | 19846298 |
| Cytochrome P450 2C19 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of CYP2C19 | 19846298 |
| Cytochrome P450 2C9 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP2C9 | 19846298 |
| Cytochrome P450 3A4 | IC50 | = | 18000.0 | nM | 4.75 | 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 | 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 |
| 19846298 | 10.1016/j.bmcl.2009.07.002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine