Compound Detail
CHEMBL3605601
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CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL3605601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJXIAISTEXNTHM-OAQYLSRUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
4.41
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 960.0 | nM | 6.02 | Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay | 38048696 |
| Unchecked | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of Tylonycteris bat coronavirus HKU4 N-terminal His6-tagged 3CLpro ex... | 26190463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26190463 | 10.1016/j.bmc.2015.06.039 | Unchecked | 3 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | Replicase polyprotein 1ab | 1 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine