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Compound Detail

CHEMBL3605585

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC(=O)C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3605585
Phase Preclinical
Structure Type MOL
InChI Key FMAGQKHGFGPLLX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
4.23
ALogP
6
HBA
1
HBD
80.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F3N5O2S
MW 459.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.74

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of Tylonycteris bat coronavirus HKU4 N-terminal His6-tagged 3CLpro ex... 26190463

Literature References

PubMed DOI Target Context # Activities
26190463 10.1016/j.bmc.2015.06.039 Unchecked 3

Data from ChEMBL 36 via Core Engine