Compound Detail
CHEMBL2011122
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CCOc1ccc([C@H](Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL2011122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWODWTDFVUUPMQ-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
3.62
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.60
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 115.0 | nM | 6.94 | Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as in... | 22370269 |
| Cytochrome P450 2C9 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of recombinant CYP2C9 | 22370269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22370269 | 10.1016/j.bmcl.2012.01.124 | P2X purinoceptor 3 | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | No relevant target | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Cytochrome P450 2C9 | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Liver microsomes | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine