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Compound Detail

CHEMBL3344304

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CCN(CC)CCn1c(NC(=O)c2ccc(Cn3nc(C#N)c(Cl)c3C)o2)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3344304
Phase Preclinical
Structure Type MOL
InChI Key VPFTUBUUGHYJNO-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.0
MW (Da)
4.30
ALogP
8
HBA
1
HBD
104.9
PSA (Ų)
0.38
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 C24H26ClN7O2
MW 479.97
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 4.81
Ki 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL3559678
 Ki 5.4 5.4 4000.0 1
Genome polyprotein
CHEMBL3559678
 IC50 4.81 4.81 15600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein Ki = 4000.0 nM 5.4 Inhibition of dengue virus NS2B-NS3 protease 25305334
Genome polyprotein IC50 = 15600.0 nM 4.81 Inhibition of dengue virus NS2B-NS3 protease 25305334

Literature References

PubMed DOI Target Context # Activities
25305334 10.1016/j.ejmech.2014.10.010 Genome polyprotein 2

Data from ChEMBL 36 via Core Engine