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Compound Detail

CHEMBL177542

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CN1CC(=O)N2[C@H](CC3c4ccccc4NC3[C@H]2c2ccc3c(c2)OCO3)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177542
Phase Preclinical
Structure Type MOL
InChI Key ZUQFYMRCEZGBHF-LZIHXRBESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.11
ALogP
5
HBA
1
HBD
71.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O4
MW 391.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.30

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zika virus
CHEMBL4296612
 IC50 6.7 6.7 200.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zika virus IC50 = 200.9 nM 6.7 Antiviral activity against Zika virus infected in human A549 cells preincubated ... 29258771

Literature References

PubMed DOI Target Context # Activities
29258771 10.1016/j.bmcl.2017.12.019 A549 4
29258771 10.1016/j.bmcl.2017.12.019 Zika virus 1

Data from ChEMBL 36 via Core Engine