Compound Detail
CHEMBL1091513
MRK-560 Enter ChEMBL ID:
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O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1091513 |
| Name | MRK-560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDZVWDXOIGQJIO-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
517.9
MW (Da)
4.67
ALogP
4
HBA
1
HBD
80.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.19
Ki 3 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Presenilin-1 CHEMBL2473 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Synaptic vesicular amine transporter CHEMBL1893 | IC50 | 6.67 | 6.67 | 213.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.5 | 5.5 | 3137.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.65 | nM | 9.19 | Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production | 19694467 |
| Amyloid-beta precursor protein | IC50 | = | 0.65 | nM | 9.19 | Radioligand Binding Assay | - |
| Presenilin-1 | IC50 | = | 0.65 | nM | 9.19 | Affinity Biochemical interaction (Radioligand binding assay for APP as target) E... | - |
| Synaptic vesicular amine transporter | IC50 | = | 213.0 | nM | 6.67 | Selectivity interaction (Enzyme and Receptor panel (MSD Pharma/Taiwan)) EUB00007... | - |
| Sodium-dependent dopamine transporter | Ki | = | 3137.0 | nM | 5.5 | GPCRScan assay: inhibition of DAT | - |
| Sodium-dependent dopamine transporter | Ki | = | 3162.28 | nM | 5.5 | GPCRScan assay: inhibition of DAT | - |
| Sodium-dependent dopamine transporter | Ki | = | 3137.0 | nM | 5.5 | Selectivity interaction (GPCR panel (PDSP screen)) EUB0000750a SLC6A3 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507288 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507288 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL4507288 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4507288 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL4507288 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507288 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| 19694467 | 10.1021/jm900188z | Rattus norvegicus | 4 |
| - | 10.6019/CHEMBL4507288 | Sodium-dependent dopamine transporter | 3 |
| - | 10.6019/CHEMBL4507288 | Hepatocyte growth factor receptor | 3 |
| - | 10.6019/CHEMBL4507288 | Amyloid-beta precursor protein | 3 |
| - | 10.6019/CHEMBL4507288 | ALK tyrosine kinase receptor | 3 |
| - | 10.6019/CHEMBL4507288 | Ribosomal protein S6 kinase alpha-4 | 2 |
| - | 10.6019/CHEMBL4507288 | Tyrosine-protein kinase JAK1 | 2 |
Data from ChEMBL 36 via Core Engine