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Compound Detail

CHEMBL82121

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O=C(O)CC(c1ccccc1)c1cc(I)c(O)c(I)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82121
Phase Preclinical
Structure Type MOL
InChI Key FJMKBOARJDOGRW-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

494.1
MW (Da)
4.21
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12I2O3
MW 494.07
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.13

Activity Summary

Kd 1 meas. best 4.4
Ki 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 Kd 4.4 4.4 40000.0 1
NS3
CHEMBL1293269
 Ki 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 Kd = 40000.0 nM 4.4 Dissociation constant for HCV NS3 protease substrate binding site 15115392
NS3 Ki = 100000.0 nM 4.0 Inhibition 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