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Compound Detail

CHEMBL194340

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CC(CCOc1ccc(-c2noc(C(F)(F)F)n2)cc1)CCN1CCN(c2ccncc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194340
Phase Preclinical
Structure Type MOL
InChI Key QWQAMULOAWDCJZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
4.89
ALogP
6
HBA
0
HBD
84.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24F3N5O3
MW 475.47
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus
CHEMBL613749
 IC50 8.85 8.235 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus IC50 = 1.4 nM 8.85 In vitro inhibitory concentration against human enterovirus EV71-4643 strain 15887961
Enterovirus IC50 = 24.0 nM 7.62 In vitro inhibitory concentration against human enterovirus EV71-2231 strain 15887961

Literature References

PubMed DOI Target Context # Activities
15887961 10.1021/jm050033v Enterovirus 4
15887961 10.1021/jm050033v ADMET 1

Data from ChEMBL 36 via Core Engine