Compound Detail
CHEMBL1927645
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COC(=O)[C@H](Cc1ccc(OP2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1)NC(=O)[C@@H](N)C(C)C.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1927645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGMVSPQEISYWAV-AGIUUHNKSA-N |
| Parent Compound | CHEMBL1962793 |
| Active Moiety | CHEMBL1962793 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
1.24
ALogP
13
HBA
3
HBD
195.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Vaccinia virus CHEMBL613493 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | IC50 | = | 300.0 | nM | 6.52 | Antiviral activity against HCMV Towne infected in HFF cells incubated for 10 day... | 21812420 |
| Vaccinia virus | IC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells incub... | 21812420 |
| NON-PROTEIN TARGET | IC50 | = | 8000.0 | nM | 5.1 | Antiviral activity against Cowpox virus Brighton infected in HFF cells incubated... | 21812420 |
| Human alphaherpesvirus 1 | IC50 | = | 35000.0 | nM | 4.46 | Antiviral activity against HSV1 KOS infected in HFF cells incubated for 3 days b... | 21812420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21812420 | 10.1021/jm2001426 | NON-PROTEIN TARGET | 1 |
| 21812420 | 10.1021/jm2001426 | Vaccinia virus | 1 |
| 21812420 | 10.1021/jm2001426 | Human alphaherpesvirus 1 | 1 |
| 21812420 | 10.1021/jm2001426 | Human betaherpesvirus 5 | 1 |
| 21812420 | 10.1021/jm2001426 | KB | 1 |
| 21812420 | 10.1021/jm2001426 | HFF | 1 |
Data from ChEMBL 36 via Core Engine