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Compound Detail

CHEMBL220642

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COc1ccc(OC)c(CN(C(C)=O)c2cc(I)ccc2Oc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220642
Phase Preclinical
Structure Type MOL
InChI Key XMZQFVKJXNHWIN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

503.3
MW (Da)
5.65
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22INO4
MW 503.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 7.22 7.19 60.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 60.1 nM 7.22 Displacement of [11C]PK-11195 from PBR in Sprague-Dawley rat brain 17300167
Translocator protein IC50 = 69.2 nM 7.16 Displacement of [11C]DAA1106 from PBR in Sprague-Dawley rat brain 17300167

Literature References

PubMed DOI Target Context # Activities
17300167 10.1021/jm061127n Translocator protein 2
17300167 10.1021/jm061127n Unchecked 1
17300167 10.1021/jm061127n No relevant target 1

Data from ChEMBL 36 via Core Engine