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Compound Detail

CHEMBL194768

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CC(CCOc1ccc(-c2ccc(Cl)cc2)cc1)CCN1CCN(c2ccncc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194768
Phase Preclinical
Structure Type MOL
InChI Key MKZAASYEYXYPHA-UHFFFAOYSA-N
3
Targets
17
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.0
MW (Da)
6.14
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28ClN3O2
MW 449.98
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.01

Activity Summary

IC50 17 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus
CHEMBL613749
 IC50 8.03 7.3471 9.3 7
Coxsackievirus
CHEMBL613750
 IC50 7.48 6.1757 33.0 7
Unchecked
CHEMBL612545
 IC50 7.4 6.0267 40.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus IC50 = 9.3 nM 8.03 Inhibitory concentration against human enterovirus EV71 (4643) genotype C 15887961
Enterovirus IC50 = 9.3 nM 8.03 In vitro inhibitory concentration against human enterovirus EV71-4643 strain 15887961
Enterovirus IC50 = 16.0 nM 7.8 Inhibitory concentration against human enterovirus EV71 (1743) genotype B 15887961
Coxsackievirus IC50 = 33.0 nM 7.48 Inhibitory concentration against Coxsackievirus A9 15887961
Enterovirus IC50 = 38.0 nM 7.42 In vitro inhibitory concentration against human enterovirus EV71-2231 strain 15887961
Enterovirus IC50 = 38.0 nM 7.42 Inhibitory concentration against human enterovirus EV71 (2231) genotype C 15887961
Unchecked IC50 = 40.0 nM 7.4 Inhibitory concentration against Echovirus 29 15887961
Enterovirus IC50 = 69.0 nM 7.16 Inhibitory concentration against human enterovirus EV71 (BrCr) genotype A 15887961
Coxsackievirus IC50 = 250.0 nM 6.6 Inhibitory concentration against Coxsackievirus A24 15887961
Coxsackievirus IC50 = 900.0 nM 6.05 Inhibitory concentration against Coxsackievirus A16 15887961
Coxsackievirus IC50 = 1240.0 nM 5.91 Inhibitory concentration against Coxsackievirus B4 15887961
Coxsackievirus IC50 = 1320.0 nM 5.88 Inhibitory concentration against Coxsackievirus B5 15887961
Coxsackievirus IC50 = 1710.0 nM 5.77 Inhibitory concentration against Coxsackievirus A10 15887961
Unchecked IC50 = 2630.0 nM 5.58 Inhibitory concentration against Echovirus 9 15887961
Enterovirus IC50 = 2680.0 nM 5.57 Inhibitory concentration against human enterovirus EV68 15887961
Coxsackievirus IC50 = 2890.0 nM 5.54 Inhibitory concentration against Coxsackievirus B1 15887961
Unchecked IC50 = 7910.0 nM 5.1 Inhibitory concentration against Human rhinovirus 14 15887961

Literature References

PubMed DOI Target Context # Activities
15887961 10.1021/jm050033v Coxsackievirus 10
15887961 10.1021/jm050033v Enterovirus 9
15887961 10.1021/jm050033v Unchecked 3
15887961 10.1021/jm050033v rhinovirus A2 1
15887961 10.1021/jm050033v ADMET 1

Data from ChEMBL 36 via Core Engine