Compound Detail
CHEMBL291277
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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)c2cc(C)on2)c1=O
Basic Information
| ChEMBL ID | CHEMBL291277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMEUCWDOSVXQPQ-VVVXHSQNSA-N |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names
Molecular Properties
611.6
MW (Da)
2.59
ALogP
9
HBA
3
HBD
161.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | EC50 | 9.0 | 8.5067 | 1.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Enterovirus CHEMBL613749 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.4 | hr | Homo sapiens |
| T1/2 | 1.4 | hr | Homo sapiens |
| T1/2 | 1.4 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | EC50 | = | 1.0 | nM | 9.0 | Inhibition of HRV Protease 3CP (serotype 14). | 11931615 |
| Human rhinovirus A protease | EC50 | = | 5.0 | nM | 8.3 | antirhinoviral activity against HRV Protease 3CP (serotype 10) | 11931615 |
| Human rhinovirus A protease | EC50 | = | 6.0 | nM | 8.22 | antirhinoviral activity against HRV Protease 3CP (serotype 1A) | 11931615 |
| Enterovirus | EC50 | = | 11.0 | nM | 7.96 | In vitro anti-rhinoviral activity against human rhinovirus serotypes 2,3,9,14,16... | 14521419 |
| Unchecked | EC50 | = | 11.0 | nM | 7.96 | Inhibition of human rhinovirus 3C protease | 34591488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931615 | 10.1021/jm010469k | Human rhinovirus A protease | 7 |
| 14521419 | 10.1021/jm030166l | Canis familiaris | 4 |
| 14521419 | 10.1021/jm030166l | Homo sapiens | 3 |
| 14521419 | 10.1021/jm030166l | ADMET | 3 |
| 34591488 | 10.1021/acs.jmedchem.1c01215 | ADMET | 3 |
| 14521419 | 10.1021/jm030166l | No relevant target | 2 |
| 11931615 | 10.1021/jm010469k | ADMET | 2 |
| 34591488 | 10.1021/acs.jmedchem.1c01215 | Unchecked | 2 |
| 14521419 | 10.1021/jm030166l | Human rhinovirus A protease | 1 |
| 14521419 | 10.1021/jm030166l | Enterovirus | 1 |
| 14521419 | 10.1021/jm030166l | Cynomolgus monkey | 1 |
| 14521419 | 10.1021/jm030166l | Caco-2 | 1 |
| 34591488 | 10.1021/acs.jmedchem.1c01215 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine