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Compound Detail

CHEMBL4065333

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CCC(C)OC(=O)c1ccc2ccc(Oc3ccnc(C(=O)NC)c3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065333
Phase Preclinical
Structure Type MOL
InChI Key BCWCMYKYJXFDFB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.34
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O4
MW 378.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.52

Activity Summary

EC50 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.89 7.89 13.0 1
Poliovirus 3
CHEMBL613557
 EC50 6.46 6.46 350.0 1
rhinovirus A21
CHEMBL612371
 EC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 13.0 nM 7.89 Antiviral activity against Human rhinovirus A71 infected in human H1HeLa cells a... 28581749
Poliovirus 3 EC50 = 350.0 nM 6.46 Antiviral activity against Human poliovirus 3 infected in human HeLa cells asses... 28581749
rhinovirus A21 EC50 = 410.0 nM 6.39 Antiviral activity against Human rhinovirus A21 infected in human H1HeLa cells a... 28581749

Literature References

PubMed DOI Target Context # Activities
28581749 10.1021/acs.jmedchem.7b00175 Unchecked 4
28581749 10.1021/acs.jmedchem.7b00175 rhinovirus B14 1
28581749 10.1021/acs.jmedchem.7b00175 rhinovirus A21 1
28581749 10.1021/acs.jmedchem.7b00175 H1-HeLa 1
28581749 10.1021/acs.jmedchem.7b00175 Poliovirus 3 1
28581749 10.1021/acs.jmedchem.7b00175 HeLa 1

Data from ChEMBL 36 via Core Engine