Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL291276

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
Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@H](/C=C/C(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291276
Phase Preclinical
Structure Type MOL
InChI Key IDEQIHVMYCERBI-QNSPMPMTSA-N
2
Targets
16
Activities
1
Assay Types
16
PK Parameters
11
Publications
0
Known Names

Molecular Properties

625.6
MW (Da)
2.98
ALogP
9
HBA
3
HBD
161.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33F2N5O7
MW 625.63
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.89

Activity Summary

EC50 16 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus A protease
CHEMBL2857
 EC50 8.52 7.6267 3.0 15
Enterovirus
CHEMBL613749
 EC50 7.11 7.11 78.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 17133.33 ng.hr.mL-1 Canis lupus familiaris
AUC 16333.33 ng.hr.mL-1 Canis lupus familiaris
CL 14.7 mL.min-1.kg-1 Canis lupus familiaris
CL 33.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 16942.92 nM Canis lupus familiaris
Cmax 5594.36 nM Canis lupus familiaris
F 48.0 % Canis lupus familiaris
F 48.0 % Canis lupus familiaris
T1/2 9.7 hr Homo sapiens
T1/2 9.7 hr Canis lupus familiaris
T1/2 3.233 hr Canis lupus familiaris
T1/2 3.4 hr Canis lupus familiaris
Tmax 0.06667 hr Canis lupus familiaris
Tmax 1.167 hr Canis lupus familiaris
Vd 4.2 L.kg-1 Canis lupus familiaris
Vd 9.6 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus A protease EC50 = 3.0 nM 8.52 antirhinoviral activity against HRV Protease 3CP (serotype 14) 11931615
Human rhinovirus A protease EC50 = 3.0 nM 8.52 antirhinoviral activity against HRV Protease 3CP (serotype 11) 11931615
Human rhinovirus A protease EC50 = 3.0 nM 8.52 antirhinoviral activity against HRV Protease 3CP (serotype Hanks) 11931615
Human rhinovirus A protease EC50 = 9.0 nM 8.05 antirhinoviral activity against HRV Protease 3CP (serotype 19) 11931615
Human rhinovirus A protease EC50 = 10.0 nM 8.0 antirhinoviral activity against HRV Protease 3CP (serotype 23) 11931615
Human rhinovirus A protease EC50 = 12.0 nM 7.92 antirhinoviral activity against HRV Protease 3CP (serotype 78) 11931615
Human rhinovirus A protease EC50 = 33.0 nM 7.48 antirhinoviral activity against HRV Protease 3CP (serotype 3) 11931615
Human rhinovirus A protease EC50 = 36.0 nM 7.44 antirhinoviral activity against HRV Protease 3CP (serotype 16) 11931615
Human rhinovirus A protease EC50 = 44.0 nM 7.36 antirhinoviral activity against HRV Protease 3CP (serotype 39) 11931615
Human rhinovirus A protease EC50 = 44.0 nM 7.36 antirhinoviral activity against HRV Protease 3CP (serotype 13) 11931615
Human rhinovirus A protease EC50 = 48.0 nM 7.32 antirhinoviral activity against HRV Protease 3CP (serotype 2) 11931615
Enterovirus EC50 = 78.0 nM 7.11 In vitro anti-rhinoviral activity against human rhinovirus serotypes 2,3,9,14,16... 14521419
Human rhinovirus A protease EC50 = 85.0 nM 7.07 antirhinoviral activity against HRV Protease 3CP (serotype 10) 11931615
Human rhinovirus A protease EC50 = 100.0 nM 7.0 antirhinoviral activity against HRV Protease 3CP (serotype 25) 11931615
Human rhinovirus A protease EC50 = 109.0 nM 6.96 antirhinoviral activity against HRV Protease 3CP (serotype 9) 11931615
Human rhinovirus A protease EC50 = 132.0 nM 6.88 antirhinoviral activity against HRV Protease 3CP (serotype 1A) 11931615

Literature References

PubMed DOI Target Context # Activities
11931615 10.1021/jm010469k Human rhinovirus A protease 31
11931615 10.1021/jm010469k Canis familiaris 15
14521419 10.1021/jm030166l Canis familiaris 5
14521419 10.1021/jm030166l Homo sapiens 3
14521419 10.1021/jm030166l ADMET 3
14521419 10.1021/jm030166l No relevant target 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
33609656 10.1016/j.bmcl.2021.127849 ADMET 1

Data from ChEMBL 36 via Core Engine