Compound Detail
CHEMBL4227228
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Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1
Basic Information
| ChEMBL ID | CHEMBL4227228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUXRXYKUAHNUAX-CLYVBNDRSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
5.34
ALogP
6
HBA
1
HBD
89.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| UDP-glucuronosyltransferase 1A1 CHEMBL1287617 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 133.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 60.0 | % | Rattus norvegicus |
| F | 68.0 | % | Canis lupus familiaris |
| F | 47.0 | % | Macaca mulatta |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity at recombinant human P2X3 receptor expressed in Flp-In-293 c... | 29548573 |
| UDP-glucuronosyltransferase 1A1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human UGT1A1 expressed in baculovirus infected insect cells using ... | 29548573 |
| Cytochrome P450 2C9 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of CYP2C9 (unknown origin) | 29548573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29548573 | 10.1016/j.bmcl.2018.02.039 | Rattus norvegicus | 4 |
| 29548573 | 10.1016/j.bmcl.2018.02.039 | P2X purinoceptor 3 | 2 |
| 29548573 | 10.1016/j.bmcl.2018.02.039 | Cytochrome P450 2C9 | 1 |
| 29548573 | 10.1016/j.bmcl.2018.02.039 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 29548573 | 10.1016/j.bmcl.2018.02.039 | UDP-glucuronosyltransferase 1A1 | 1 |
| 29548573 | 10.1016/j.bmcl.2018.02.039 | Canis familiaris | 1 |
| 29548573 | 10.1016/j.bmcl.2018.02.039 | Rhesus monkey | 1 |
| 29548573 | 10.1016/j.bmcl.2018.02.039 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine