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Compound Detail

CHEMBL4560218

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COc1cccc(CN(C)C(=O)Cn2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4560218
Phase Preclinical
Structure Type MOL
InChI Key PQLFAOJJKWOKRN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
6.13
ALogP
3
HBA
0
HBD
34.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26N2O2
MW 434.54
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.17

Activity Summary

Ki 2 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL5742
 Ki 6.68 6.66 208.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 208.4 nM 6.68 Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cel... 31419132
Translocator protein Ki = 231.2 nM 6.64 Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell m... 31419132

Literature References

PubMed DOI Target Context # Activities
31419132 10.1021/acs.jmedchem.9b00980 Translocator protein 8
31419132 10.1021/acs.jmedchem.9b00980 Unchecked 1

Data from ChEMBL 36 via Core Engine