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Compound Detail

CHEMBL193014

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CCn1nnc(-c2ccc(OCCC(C)CCN3CCN(c4ccncc4)C3=O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193014
Phase Preclinical
Structure Type MOL
InChI Key QHRKYRPAFCRBPM-UHFFFAOYSA-N
4
Targets
19
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
3.49
ALogP
7
HBA
0
HBD
89.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N7O2
MW 435.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.64

Activity Summary

IC50 19 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.1 6.8025 0.8 4
Enterovirus
CHEMBL613749
 IC50 9.05 7.9288 0.9 8
Coxsackievirus
CHEMBL613750
 IC50 7.46 6.3933 35.0 6
rhinovirus A2
CHEMBL612678
 IC50 5.84 5.84 1450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.8 nM 9.1 Inhibition of capsid protein VP1 in Enterovirus 71 33031923
Enterovirus IC50 = 0.9 nM 9.05 In vitro inhibitory concentration against human enterovirus EV71-4643 strain 15887961
Enterovirus IC50 = 0.9 nM 9.05 Inhibitory concentration against human enterovirus EV71 (4643) genotype C 15887961
Enterovirus IC50 = 3.0 nM 8.52 Inhibitory concentration against human enterovirus EV71 (2086) genotype C 15887961
Enterovirus IC50 = 14.0 nM 7.85 In vitro inhibitory concentration against human enterovirus EV71-2231 strain 15887961
Enterovirus IC50 = 14.0 nM 7.85 Inhibitory concentration against human enterovirus EV71 (2231) genotype C 15887961
Enterovirus IC50 = 15.0 nM 7.82 Inhibitory concentration against human enterovirus EV71 (BrCr) genotype A 15887961
Enterovirus IC50 = 18.0 nM 7.75 Inhibitory concentration against human enterovirus EV71 (1743) genotype B 15887961
Coxsackievirus IC50 = 35.0 nM 7.46 Inhibitory concentration against Coxsackievirus B1 15887961
Coxsackievirus IC50 = 130.0 nM 6.89 Inhibitory concentration against Coxsackievirus A16 15887961
Coxsackievirus IC50 = 140.0 nM 6.85 Inhibitory concentration against Coxsackievirus A24 15887961
Coxsackievirus IC50 = 240.0 nM 6.62 Inhibitory concentration against Coxsackievirus A10 15887961
Unchecked IC50 = 280.0 nM 6.55 Inhibitory concentration against Echovirus 9 15887961
Unchecked IC50 = 850.0 nM 6.07 Inhibitory concentration against Human rhinovirus 14 15887961
rhinovirus A2 IC50 = 1450.0 nM 5.84 Inhibitory concentration against Human rhinovirus 2 15887961
Coxsackievirus IC50 = 2740.0 nM 5.56 Inhibitory concentration against Coxsackievirus B4 15887961
Enterovirus IC50 = 2870.0 nM 5.54 Inhibitory concentration against human enterovirus EV68 15887961
Unchecked IC50 = 3230.0 nM 5.49 Inhibitory concentration against Echovirus 29 15887961
Coxsackievirus IC50 = 10400.0 nM 4.98 Inhibitory concentration against Coxsackievirus B5 15887961

Literature References

PubMed DOI Target Context # Activities
15887961 10.1021/jm050033v Enterovirus 10
15887961 10.1021/jm050033v Coxsackievirus 10
15887961 10.1021/jm050033v Unchecked 3
15887961 10.1021/jm050033v rhinovirus A2 1
15887961 10.1021/jm050033v ADMET 1
33031923 10.1016/j.bmcl.2020.127599 Unchecked 1

Data from ChEMBL 36 via Core Engine