Compound Detail
CHEMBL4645987
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O=C(O)c1cc(-c2ccc(N3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
Basic Information
| ChEMBL ID | CHEMBL4645987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSFZEBQEWYYWBC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
4.73
ALogP
6
HBA
2
HBD
83.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.63
Ki 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 6.63 | 6.63 | 233.0 | 1 |
| P2Y purinoceptor 14 CHEMBL1770046 | IC50 | 6.3 | 6.3 | 499.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | IC50 | = | 233.0 | nM | 6.63 | Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubat... | 32787142 |
| P2Y purinoceptor 14 | IC50 | = | 499.0 | nM | 6.3 | Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incu... | 32787142 |
| Unchecked | Ki | = | 6700.0 | nM | 5.17 | Binding affinity to sigma 2 receptor (unknown origin) | 32787142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787142 | 10.1021/acs.jmedchem.0c00745 | P2Y purinoceptor 14 | 2 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine