Compound Detail
CHEMBL4454538
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O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
Basic Information
| ChEMBL ID | CHEMBL4454538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYKRYTABMQHLSV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
5.79
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 7.5 | 7.5 | 31.7 | 2 |
| P2Y purinoceptor 14 CHEMBL1770046 | IC50 | 6.85 | 6.85 | 142.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | IC50 | = | 31.7 | nM | 7.5 | Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluor... | 27331270 |
| P2Y purinoceptor 14 | IC50 | = | 31.7 | nM | 7.5 | Displacement of Alexafluor488 labeled 4-(4-(1-(4-(1-(6-(4-(6-amino-3-imino-4,5-d... | 32551012 |
| P2Y purinoceptor 14 | IC50 | = | 142.0 | nM | 6.85 | Displacement of Alexafluor488 labeled 4-(4-(1-(4-(1-(6-(4-(6-amino-3-imino-4,5-d... | 32551012 |
| P2Y purinoceptor 14 | IC50 | = | 142.0 | nM | 6.85 | Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incu... | 32787142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32551012 | 10.1021/acsmedchemlett.0c00115 | Mus musculus | 16 |
| 27331270 | 10.1021/acs.jmedchem.6b00044 | P2Y purinoceptor 1 | 4 |
| 27331270 | 10.1021/acs.jmedchem.6b00044 | P2Y purinoceptor 14 | 3 |
| 27331270 | 10.1021/acs.jmedchem.6b00044 | P2Y purinoceptor 2 | 2 |
| 27331270 | 10.1021/acs.jmedchem.6b00044 | P2Y purinoceptor 4 | 2 |
| 27331270 | 10.1021/acs.jmedchem.6b00044 | P2Y purinoceptor 11 | 2 |
| 27331270 | 10.1021/acs.jmedchem.6b00044 | Proteinase-activated receptor 1 | 2 |
| 27331270 | 10.1021/acs.jmedchem.6b00044 | P2Y purinoceptor 6 | 2 |
| 32551012 | 10.1021/acsmedchemlett.0c00115 | P2Y purinoceptor 14 | 2 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Unchecked | 1 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | P2Y purinoceptor 14 | 1 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine