Compound Detail
CHEMBL4297303
MK-2748 Phase I
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Phase I
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1
Basic Information
| ChEMBL ID | CHEMBL4297303 |
| Name | MK-2748 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | HMYVZDWJFQOHCD-XEZGQWAWSA-N |
1
Targets
3
Activities
2
Assay Types
11
PK Parameters
2
Publications
2
Known Names
1
Indications
Molecular Properties
837.0
MW (Da)
3.84
ALogP
12
HBA
3
HBD
204.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Hepatitis C
Activity Summary
Ki 2 meas. best 8.92
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-structural protein 4b CHEMBL6066153 | Ki | 8.92 | 8.92 | 1.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2026401.21 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 24189.59 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 669.61 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 88.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 490.0 | nM | Rattus norvegicus |
| Cmax | 4400.0 | nM | Canis lupus familiaris |
| F | 40.0 | % | Rattus norvegicus |
| F | 27.0 | % | Canis lupus familiaris |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-structural protein 4b | Ki | = | 1.2 | nM | 8.92 | Binding affinity to Hepatitis C virus genotype 3a NS4B assessed as inhibition co... | 38179950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38179950 | 10.1021/acs.jmedchem.3c01971 | ADMET | 13 |
| 38179950 | 10.1021/acs.jmedchem.3c01971 | Non-structural protein 4b | 3 |
Data from ChEMBL 36 via Core Engine