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Compound Detail

CHEMBL83092

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O=C(O)CCc1cc(I)c(O)c(I)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83092
Phase Preclinical
Structure Type MOL
InChI Key REWXSFYNOFYMNX-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.0
MW (Da)
2.62
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8I2O3
MW 417.97
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.45

Activity Summary

Kd 1 meas. best 4.05
Ki 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 Ki 4.1 4.1 80000.0 1
NS3
CHEMBL1293269
 Kd 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 Ki = 80000.0 nM 4.1 Inhibition constant for HCV NS3 protease substrate binding site 15115392
NS3 Kd = 90000.0 nM 4.05 Dissociation constant for HCV NS3 protease substrate binding site 15115392

Literature References

PubMed DOI Target Context # Activities
15115392 10.1021/jm0305117 NS3 2

Data from ChEMBL 36 via Core Engine