Compound Detail
CHEMBL477164
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1F
Basic Information
| ChEMBL ID | CHEMBL477164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXAHMXYAYHWWRI-ZCTWNQIISA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
485.9
MW (Da)
2.43
ALogP
4
HBA
3
HBD
104.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.99
EC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.39 | 200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 7.0 | nM | 8.15 | Antiviral activity against Human enterovirus 71 in human rhabdomyosarcoma cells ... | 18583140 |
| Replicase polyprotein 1ab | IC50 | = | 103.0 | nM | 6.99 | Inhibition of SARS-CoV-2 main protease | 37561993 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of SARS-CoV 3C-like protease expressed in Escherichia coli BL21(DE3) ... | 33007557 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Severe acute respiratory syndrome coronavirus proteinase 3C using ... | 34332853 |
| SARS-CoV-2 | IC50 | = | 200.0 | nM | 6.7 | Antiviral activity against SARS CoV-2 infected in African green monkey Vero E6 c... | 34798775 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of MERS-CoV (KOR/KNIH/002_05_2015) 3C-like protease expressed in Esch... | 33007557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18583140 | 10.1016/j.bmc.2008.06.015 | Unchecked | 2 |
| 33007557 | 10.1016/j.bmc.2020.115745 | Unchecked | 2 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | Replicase polyprotein 1ab | 2 |
| 18583140 | 10.1016/j.bmc.2008.06.015 | RD | 1 |
| 18583140 | 10.1016/j.bmc.2008.06.015 | Enterovirus A71 | 1 |
| 34332853 | 10.1016/j.bmc.2021.116301 | Unchecked | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine