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Compound Detail

CHEMBL1391672

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COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)ccc1OCC(=O)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1391672
Phase Preclinical
Structure Type MOL
InChI Key GJITXJVHFHYZQC-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.62
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O5S
MW 467.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.97

Activity Summary

EC50 1 meas. best 5.69
IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.69 5.69 2039.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4005.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2039.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 4005.0 nM 5.4 PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ... -

Data from ChEMBL 36 via Core Engine