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Compound Detail

CHEMBL191744

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CC(C)(CCCOc1ccc(-c2ccc(Cl)cc2)cc1)CN1CCN(c2ccncc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191744
Phase Preclinical
Structure Type MOL
InChI Key ZGTOACJRPNUINM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.0
MW (Da)
6.53
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.34
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 C27H30ClN3O2
MW 464.01
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus
CHEMBL613749
 IC50 7.03 6.585 94.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus IC50 = 94.0 nM 7.03 In vitro inhibitory concentration against human enterovirus EV71-4643 strain 15887961
Enterovirus IC50 = 720.0 nM 6.14 In vitro inhibitory concentration against human enterovirus EV71-2231 strain 15887961

Literature References

PubMed DOI Target Context # Activities
15887961 10.1021/jm050033v Enterovirus 2
15887961 10.1021/jm050033v ADMET 1

Data from ChEMBL 36 via Core Engine