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Compound Detail

CHEMBL2440138

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CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440138
Phase Preclinical
Structure Type MOL
InChI Key AQZSNLVVQKGRQO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.76
ALogP
7
HBA
2
HBD
106.1
PSA (Ų)
0.42
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 C24H26N6O2S
MW 462.58
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.30

Activity Summary

IC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22000.0 nM 4.66 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
24080461 10.1016/j.bmcl.2013.08.112 Replicase polyprotein 1a 1

Data from ChEMBL 36 via Core Engine