Compound Detail
CHEMBL5594567
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Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)[nH]c2cc1F
Basic Information
| ChEMBL ID | CHEMBL5594567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJIUKEMXFQJDBZ-SANMLTNESA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
3.85
ALogP
4
HBA
2
HBD
95.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Ki 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Lu-99 cell line CHEMBL614651 | IC50 | 6.91 | 6.91 | 124.0 | 1 |
| Translocator protein CHEMBL5742 | Ki | 6.21 | 6.21 | 610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 47.0 | mL.min-1.kg-1 | Mus musculus |
| F | 35.0 | % | Rattus norvegicus |
| F | 101.0 | % | Mus musculus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 3.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 5 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in ... | 39080842 |
| Lu-99 cell line | IC50 | = | 124.0 | nM | 6.91 | Antiproliferative activity against human Lu-99 cells incubated for 7 days | 39080842 |
| Translocator protein | Ki | = | 610.0 | nM | 6.21 | Inhibition of human TSPO | 39080842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39080842 | 10.1021/acs.jmedchem.4c00097 | ADMET | 12 |
| 39080842 | 10.1021/acs.jmedchem.4c00097 | Unchecked | 11 |
| 39080842 | 10.1021/acs.jmedchem.4c00097 | Lu-99 cell line | 5 |
| 39080842 | 10.1021/acs.jmedchem.4c00097 | No relevant target | 2 |
| 39080842 | 10.1021/acs.jmedchem.4c00097 | Protein arginine N-methyltransferase 5 | 1 |
| 39080842 | 10.1021/acs.jmedchem.4c00097 | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine