Compound Detail
CHEMBL4646514
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O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
Basic Information
| ChEMBL ID | CHEMBL4646514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWMPBNRKPTVPTE-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
6.06
ALogP
5
HBA
1
HBD
71.2
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.98
Ki 1 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
| P2Y purinoceptor 14 CHEMBL1770046 | IC50 | 6.07 | 6.07 | 845.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.86 | 5.86 | 1370.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.06 | 5.06 | 8690.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1735.64 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
| T1/2 | 5.183 | hr | Mus musculus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 3.2 | hr | Homo sapiens |
| T1/2 | 0.72 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | IC50 | = | 105.0 | nM | 6.98 | Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubat... | 32787142 |
| P2Y purinoceptor 14 | IC50 | = | 845.0 | nM | 6.07 | Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incu... | 32787142 |
| Unchecked | Ki | = | 1370.0 | nM | 5.86 | Binding affinity to sigma 2 receptor (unknown origin) | 32787142 |
| Cytochrome P450 1A2 | IC50 | = | 8690.0 | nM | 5.06 | Inhibition of CYP1A2 (unknown origin) | 32787142 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16800.0 | nM | 4.78 | Inhibition of human ERG | 32787142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787142 | 10.1021/acs.jmedchem.0c00745 | ADMET | 15 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | No relevant target | 5 |
| 38699796 | 10.1021/acs.jmedchem.4c00652 | No relevant target | 3 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Unchecked | 2 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | P2Y purinoceptor 14 | 2 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | HepG2 | 1 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Cytochrome P450 1A2 | 1 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Cytochrome P450 2C9 | 1 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Cytochrome P450 2C19 | 1 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Cytochrome P450 2D6 | 1 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Cytochrome P450 3A4 | 1 |
| 32787142 | 10.1021/acs.jmedchem.0c00745 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine