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Compound Detail

CHEMBL365531

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Cc1cc(COc2ccc(-c3ccc(Cl)cc3)cc2)cc(CN2CCN(c3ccncc3)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365531
Phase Preclinical
Structure Type MOL
InChI Key BTUHTVPDLIENLJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

484.0
MW (Da)
6.73
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26ClN3O2
MW 484.00
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus
CHEMBL613749
 IC50 4.64 4.64 22880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus IC50 = 22880.0 nM 4.64 In vitro inhibitory concentration against human enterovirus EV71-4643 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