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Compound Detail

CHEMBL220641

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

Basic Information

ChEMBL ID CHEMBL220641
Phase Preclinical
Structure Type MOL
InChI Key BYCWWLVJQSNJDS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

491.3
MW (Da)
5.78
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19FINO3
MW 491.30
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 8.36 8.235 4.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 4.4 nM 8.36 Displacement of [11C]PK-11195 from PBR in Sprague-Dawley rat brain 17300167
Translocator protein IC50 = 7.8 nM 8.11 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