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Compound Detail

CHEMBL193116

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O=C1N(CCC(CCOc2ccc(-c3ccc(Cl)cc3)cc2)C(F)(F)F)CCN1c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193116
Phase Preclinical
Structure Type MOL
InChI Key XZJPKKVCUNZENH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

503.9
MW (Da)
6.68
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25ClF3N3O2
MW 503.95
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.14

Activity Summary

IC50 2 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus
CHEMBL613749
 IC50 6.13 5.86 740.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus IC50 = 740.0 nM 6.13 In vitro inhibitory concentration against human enterovirus EV71-4643 strain 15887961
Enterovirus IC50 = 2540.0 nM 5.59 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