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Compound Detail

CHEMBL3814566

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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3814566
Phase Preclinical
Structure Type MOL
InChI Key CDLJCDVOUXXTCZ-MOWRWRMQSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

531.6
MW (Da)
0.86
ALogP
8
HBA
3
HBD
159.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H37N5O7
MW 531.61
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness -0.46

Activity Summary

EC50 10 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.64 6.1275 230.0 4
rhinovirus A16
CHEMBL613769
 EC50 6.4 6.4 400.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.33 6.33 470.0 1
rhinovirus A2
CHEMBL612678
 EC50 5.86 5.86 1390.0 1
rhinovirus A41
CHEMBL612476
 EC50 5.84 5.84 1450.0 1
rhinovirus A25
CHEMBL612526
 EC50 5.72 5.72 1890.0 1
rhinovirus A85
CHEMBL612529
 EC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 230.0 nM 6.64 Antiviral activity against human rhinovirus 17 assessed as reduction in viral in... 27265257
rhinovirus A16 EC50 = 400.0 nM 6.4 Antiviral activity against human rhinovirus 16 assessed as reduction in viral in... 27265257
rhinovirus B14 EC50 = 470.0 nM 6.33 Antiviral activity against human rhinovirus 14 assessed as reduction in viral in... 27265257
NON-PROTEIN TARGET EC50 = 590.0 nM 6.23 Antiviral activity against human rhinovirus 8 assessed as reduction in viral inf... 27265257
NON-PROTEIN TARGET EC50 = 1300.0 nM 5.89 Antiviral activity against human rhinovirus 7 assessed as reduction in viral inf... 27265257
rhinovirus A2 EC50 = 1390.0 nM 5.86 Antiviral activity against human rhinovirus 2 assessed as reduction in viral inf... 27265257
rhinovirus A41 EC50 = 1450.0 nM 5.84 Antiviral activity against human rhinovirus 41 assessed as reduction in viral in... 27265257
NON-PROTEIN TARGET EC50 = 1800.0 nM 5.75 Antiviral activity against human rhinovirus 100 assessed as reduction in viral i... 27265257
rhinovirus A25 EC50 = 1890.0 nM 5.72 Antiviral activity against human rhinovirus 25 assessed as reduction in viral in... 27265257
rhinovirus A85 EC50 = 4200.0 nM 5.38 Antiviral activity against human rhinovirus 85 assessed as reduction in viral in... 27265257

Literature References

PubMed DOI Target Context # Activities
27265257 10.1016/j.bmcl.2016.05.066 NON-PROTEIN TARGET 4
27265257 10.1016/j.bmcl.2016.05.066 rhinovirus A2 1
27265257 10.1016/j.bmcl.2016.05.066 rhinovirus A16 1
27265257 10.1016/j.bmcl.2016.05.066 rhinovirus B14 1
27265257 10.1016/j.bmcl.2016.05.066 rhinovirus A25 1
27265257 10.1016/j.bmcl.2016.05.066 rhinovirus A41 1
27265257 10.1016/j.bmcl.2016.05.066 rhinovirus A85 1

Data from ChEMBL 36 via Core Engine