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Compound Detail

CHEMBL4846481

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Cc1nc2c3cc(-c4ccc(NS(C)(=O)=O)cc4F)c(Cl)cc3[nH]c(=O)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846481
Phase Preclinical
Structure Type MOL
InChI Key XLECQZJAABMWBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.8
MW (Da)
2.71
ALogP
6
HBA
2
HBD
109.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClFN5O3S
MW 421.84
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.77

Activity Summary

Ki 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis A virus cellular receptor 2
CHEMBL4630879
 Ki 6.54 6.54 287.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis A virus cellular receptor 2 Ki = 287.0 nM 6.54 Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22... 34597046

Literature References

PubMed DOI Target Context # Activities
34597046 10.1021/acs.jmedchem.1c01336 Hepatitis A virus cellular receptor 2 1

Data from ChEMBL 36 via Core Engine