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Compound Detail

CHEMBL4636374

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CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(Cc3ccccc3Cl)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636374
Phase Preclinical
Structure Type MOL
InChI Key RMCRBKRWCUHKKL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.0
MW (Da)
3.53
ALogP
5
HBA
0
HBD
36.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32ClN5
MW 426.01
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.69

Activity Summary

EC50 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zika virus
CHEMBL4296612
 EC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zika virus EC50 = 5100.0 nM 5.29 Antiviral activity against Zika virus infected in African green monkey Vero E6 c... 31902708

Literature References

PubMed DOI Target Context # Activities
31902708 10.1016/j.bmcl.2019.126906 Zika virus 4
31902708 10.1016/j.bmcl.2019.126906 Vero C1008 2
31902708 10.1016/j.bmcl.2019.126906 Unchecked 1

Data from ChEMBL 36 via Core Engine