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Compound Detail

CHEMBL141157

IMOCITRELVIR
🧪 Phase II
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🧪 Phase II
C#CC[C@@H](C(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141157
Name IMOCITRELVIR
Phase Phase II
Structure Type MOL
InChI Key QCUZOJBYWQPLIN-BNMFZAHFSA-N

Known Names

AG-7404 AG7404 Imocitrelvir V-7404 V7404
6
Targets
8
Activities
1
Assay Types
5
PK Parameters
18
Publications
5
Known Names
1
Indications

Molecular Properties

523.5
MW (Da)
1.09
ALogP
9
HBA
3
HBD
161.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -vir

Extended Properties

Molecular Formula C26H29N5O7
MW 523.55
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.72

Indications

Virus Diseases

Activity Summary

EC50 8 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus B14
CHEMBL613759
 EC50 7.35 7.3033 45.0 3
Unchecked
CHEMBL612545
 EC50 7.24 7.24 58.0 1
Enterovirus
CHEMBL613749
 EC50 7.24 7.24 58.0 1
Poliovirus 3
CHEMBL613557
 EC50 6.86 6.86 137.0 1
Poliovirus 1
CHEMBL613556
 EC50 6.76 6.76 173.0 1
Poliovirus 2
CHEMBL613752
 EC50 6.52 6.52 305.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.89 mL.min-1.g-1 Homo sapiens
CL 38.02 uL.min-1.(10^6cells)-1 Homo sapiens
CL 150.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
T1/2 6.6 hr Homo sapiens
T1/2 6.6 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus B14 EC50 = 45.0 nM 7.35 Antiviral activity against Human rhinovirus B14 infected in human H1HeLa cells a... 28581749
rhinovirus B14 EC50 = 49.0 nM 7.31 Antiviral activity against Human rhinovirus B14 harboring VP1 A150V/E276K double... 28581749
rhinovirus B14 EC50 = 56.0 nM 7.25 Antiviral activity against Human rhinovirus B14 harboring VP1 C199Y mutant infec... 28581749
Enterovirus EC50 = 58.0 nM 7.24 In vitro anti-rhinoviral activity against human rhinovirus serotypes 2,3,9,14,16... 14521419
Unchecked EC50 = 58.0 nM 7.24 Inhibition of human rhinovirus 3C protease 34591488
Poliovirus 3 EC50 = 137.0 nM 6.86 Antiviral activity against Poliovirus Sabin 3 infected in human HeLa cells asses... 30512950
Poliovirus 1 EC50 = 173.0 nM 6.76 Antiviral activity against Poliovirus Sabin 1 infected in human HeLa cells asses... 30512950
Poliovirus 2 EC50 = 305.0 nM 6.52 Antiviral activity against Poliovirus Sabin 2 infected in human HeLa cells asses... 30512950

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 5
28581749 10.1021/acs.jmedchem.7b00175 rhinovirus B14 5
14521419 10.1021/jm030166l Canis familiaris 4
14521419 10.1021/jm030166l Homo sapiens 3
34591488 10.1021/acs.jmedchem.1c01215 ADMET 3
14521419 10.1021/jm030166l ADMET 3
14521419 10.1021/jm030166l No relevant target 2
34591488 10.1021/acs.jmedchem.1c01215 Unchecked 2
- 10.6019/CHEMBL3301361 No relevant target 1
34591488 10.1021/acs.jmedchem.1c01215 No relevant target 1
30512950 10.1021/acs.jmedchem.8b01482 Poliovirus 1 1
30512950 10.1021/acs.jmedchem.8b01482 Poliovirus 2 1
30512950 10.1021/acs.jmedchem.8b01482 Poliovirus 3 1
28581749 10.1021/acs.jmedchem.7b00175 Unchecked 1
14521419 10.1021/jm030166l Human rhinovirus A protease 1
14521419 10.1021/jm030166l Caco-2 1
14521419 10.1021/jm030166l Cynomolgus monkey 1
14521419 10.1021/jm030166l Enterovirus 1

Data from ChEMBL 36 via Core Engine