Compound Detail
CHEMBL4640370
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C[N+]12CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)(CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL4640370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTEDSKLEEXLKDM-UHFFFAOYSA-O |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
7.77
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.42
Ki 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 7.42 | 7.42 | 38.3 | 1 |
| P2Y purinoceptor 14 CHEMBL1770046 | IC50 | 7.25 | 7.25 | 56.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.38 | 6.38 | 420.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0113 | - | Homo sapiens |
| Fu | 0.0094 | - | Mus musculus |
| Fu | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | IC50 | = | 38.3 | nM | 7.42 | Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubat... | 32787142 |
| P2Y purinoceptor 14 | IC50 | = | 56.3 | nM | 7.25 | Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incu... | 32787142 |
| Unchecked | Ki | = | 420.0 | nM | 6.38 | Binding affinity to sigma 2 receptor (unknown origin) | 32787142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787142 | 10.1021/acs.jmedchem.0c00745 | No relevant target | 3 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | ADMET | 3 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | P2Y purinoceptor 14 | 2 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine