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Compound Detail

CHEMBL95007

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CC(=O)NC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95007
Phase Preclinical
Structure Type MOL
InChI Key HNJTWNHVYYHHQE-SDHOMARFSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
1.87
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N4O6
MW 524.62
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.03

Activity Summary

Ki 9 meas. best 8.22
EC50 5 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus A protease
CHEMBL2857
 Ki 8.22 7.405 6.0 4
Human rhinovirus sp.
CHEMBL612470
 Ki 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 Ki 8.22 6.2967 6.0 3
Enterovirus
CHEMBL613749
 Ki 8.22 8.22 6.0 1
HeLa
CHEMBL399
 EC50 5.68 5.6167 2100.0 3
Human rhinovirus sp.
CHEMBL612470
 EC50 5.62 5.62 2400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus Ki = 6.0 nM 8.22 Inhibitory activity against the different replication of HRV serotypes and relat... 10669559
Human rhinovirus A protease Ki = 6.0 nM 8.22 Binding affinity against HRV-14 3C protease. 9667969
Human rhinovirus sp. Ki = 6.0 nM 8.22 Compound was evaluated for the inhibition of human rhinovirus 3C protease (3CP) 10636240
Unchecked Ki = 6.0 nM 8.22 Binding affinity to human rhinovirus serotype 14 3C protease 27996267
Human rhinovirus A protease Ki = 36.0 nM 7.44 Binding affinity was measured against HRV-16 3C protease 9667969
Human rhinovirus A protease Ki = 69.0 nM 7.16 Binding affinity was measured against HRV-2 3C protease 9667969
Human rhinovirus A protease Ki = 160.0 nM 6.8 Binding affinity was measured against HRV-89 3C protease 9667969
Unchecked Ki = 1500.0 nM 5.82 Inhibition of Norwalk virus recombinant His6-tagged protease using EDANS-EPDFHLQ... 24244836
HeLa EC50 = 2100.0 nM 5.68 Effective concentration was measured on HRV-16 infected H1- HeLa cells by protec... 9667969
HeLa EC50 = 2200.0 nM 5.66 Effective concentration was measured on HRV-89 infected H1- HeLa cells by protec... 9667969
Human rhinovirus sp. EC50 = 2400.0 nM 5.62 Effective concentration in HRV-14 infected H1- HeLa cells by protection assay. 9667969
Human rhinovirus sp. EC50 = 2400.0 nM 5.62 Compound was evaluated for in vitro effective concentration against HRV serotype... 10636240
HeLa EC50 = 3100.0 nM 5.51 Effective concentration was measured on HRV-2 infected H1- HeLa cells by protect... 9667969
Unchecked Ki = 14000.0 nM 4.85 Inhibition of Houston virus recombinant His6-tagged protease using EDANS-EPDFHLQ... 24244836

Literature References

PubMed DOI Target Context # Activities
9667969 10.1021/jm980071x Human rhinovirus A protease 4
9667969 10.1021/jm980071x HeLa 4
9667969 10.1021/jm980071x ADMET 4
24244836 10.1039/c3md00219e Unchecked 3
10636240 10.1016/s0960-894x(99)00587-9 Human rhinovirus sp. 2
10669559 10.1021/jm990412m Enterovirus 1
9667969 10.1021/jm980071x Human rhinovirus sp. 1
27996267 10.1021/acs.jmedchem.6b00788 Unchecked 1

Data from ChEMBL 36 via Core Engine