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Compound Detail

CHEMBL545192

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Cl.O=C1N(CCCCCOc2ccc(-c3ccc(Br)cc3)cc2)CCN1c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545192
Phase Preclinical
Structure Type MOL
InChI Key ATBPXYYKFXMCAA-UHFFFAOYSA-N
Parent Compound CHEMBL42508
Active Moiety CHEMBL42508
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

480.4
MW (Da)
6.00
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.35
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 C25H27BrClN3O2
MW 516.87
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 IC50 = 140.0 nM 6.85 Inhibition concentration against EV-71 11931618

Literature References

PubMed DOI Target Context # Activities
11931618 10.1021/jm010536a Unchecked 3
11931618 10.1021/jm010536a ADMET 2
11931618 10.1021/jm010536a Enterovirus A71 1
11931618 10.1021/jm010536a NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine