Compound Detail
CHEMBL4299805
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NC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4299805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODSCFSVBFVSJFO-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
4.42
ALogP
5
HBA
2
HBD
111.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.04
Ki 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL1770046 | IC50 | 6.04 | 6.04 | 902.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.16 | 5.16 | 6890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | IC50 | = | 902.0 | nM | 6.04 | Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incu... | 32787142 |
| Unchecked | Ki | = | 6890.0 | nM | 5.16 | Binding affinity to 5HT6 receptor (unknown origin) | 32787142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Unchecked | 2 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | P2Y purinoceptor 14 | 1 |
Data from ChEMBL 36 via Core Engine