Compound Detail
CHEMBL6059649
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Cc1cnc(-c2cc(OC3CCCNC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
Basic Information
| ChEMBL ID | CHEMBL6059649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIMSHVDFMHXVTO-IKJXHCRLSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
4.55
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 8.4 | 8.1033 | 4.0 | 3 |
| P2X purinoceptor 2 CHEMBL2531 | IC50 | 6.57 | 6.57 | 272.0 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 6.57 | 6.175 | 272.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 4.0 | nM | 8.4 | Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... | - |
| P2X purinoceptor 3 | IC50 | = | 4.0 | nM | 8.4 | Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... | - |
| P2X purinoceptor 3 | IC50 | = | 31.0 | nM | 7.51 | Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... | - |
| P2X purinoceptor 2 | IC50 | = | 272.0 | nM | 6.57 | Intracellular Calcium Measurement to Assess Antagonist Activity at Human P2X3 an... | - |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 272.0 | nM | 6.57 | Intracellular Calcium Measurement to Assess Antagonist Activity : A fluorescent ... | - |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 1676.0 | nM | 5.78 | Biological Assay: A fluorescent imaging plate reader (FILEX/FLIPR station; Molec... | - |
Data from ChEMBL 36 via Core Engine