Compound Detail
CHEMBL2011104
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CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(C(=O)CN(C)C)CC3)nc2C1=O
Basic Information
| ChEMBL ID | CHEMBL2011104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYGDBXVUEQBTGM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
3.25
ALogP
7
HBA
1
HBD
84.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 5.25 | 5.25 | 5689.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 5689.0 | nM | 5.25 | Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as in... | 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 |
Data from ChEMBL 36 via Core Engine