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Compound Detail

CHEMBL3813932

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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3813932
Phase Preclinical
Structure Type MOL
InChI Key YTKLMWOMRCBEFO-UTCKAQIRSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

613.8
MW (Da)
2.67
ALogP
8
HBA
3
HBD
159.9
PSA (Ų)
0.24
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 C32H47N5O7
MW 613.76
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness -0.16

Activity Summary

EC50 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.15 7.56 7.0 4
rhinovirus A25
CHEMBL612526
 EC50 8.05 8.05 9.0 1
rhinovirus B14
CHEMBL613759
 EC50 7.96 7.96 11.0 1
rhinovirus A16
CHEMBL613769
 EC50 7.82 7.82 15.0 1
rhinovirus A2
CHEMBL612678
 EC50 7.34 7.34 46.0 1
rhinovirus A41
CHEMBL612476
 EC50 7.05 7.05 90.0 1
rhinovirus A85
CHEMBL612529
 EC50 7.03 7.03 94.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 7.0 nM 8.15 Antiviral activity against human rhinovirus 17 assessed as reduction in viral in... 27265257
rhinovirus A25 EC50 = 9.0 nM 8.05 Antiviral activity against human rhinovirus 25 assessed as reduction in viral in... 27265257
rhinovirus B14 EC50 = 11.0 nM 7.96 Antiviral activity against human rhinovirus 14 assessed as reduction in viral in... 27265257
rhinovirus A16 EC50 = 15.0 nM 7.82 Antiviral activity against human rhinovirus 16 assessed as reduction in viral in... 27265257
NON-PROTEIN TARGET EC50 = 22.0 nM 7.66 Antiviral activity against human rhinovirus 8 assessed as reduction in viral inf... 27265257
rhinovirus A2 EC50 = 46.0 nM 7.34 Antiviral activity against human rhinovirus 2 assessed as reduction in viral inf... 27265257
NON-PROTEIN TARGET EC50 = 47.0 nM 7.33 Antiviral activity against human rhinovirus 7 assessed as reduction in viral inf... 27265257
NON-PROTEIN TARGET EC50 = 80.0 nM 7.1 Antiviral activity against human rhinovirus 100 assessed as reduction in viral i... 27265257
rhinovirus A41 EC50 = 90.0 nM 7.05 Antiviral activity against human rhinovirus 41 assessed as reduction in viral in... 27265257
rhinovirus A85 EC50 = 94.0 nM 7.03 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