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Compound Detail

CHEMBL4532562

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CCN(Cc1cccc(OC)c1)C(=O)Cn1c2ccccc2c2cc(-c3ccc(OC)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532562
Phase Preclinical
Structure Type MOL
InChI Key XPMXYBXIOCDXNX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
6.53
ALogP
4
HBA
0
HBD
43.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30N2O3
MW 478.59
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.14

Activity Summary

Ki 2 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL5742
 Ki 6.43 6.39 369.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 369.0 nM 6.43 Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cel... 31419132
Translocator protein Ki = 447.1 nM 6.35 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 2
31419132 10.1021/acs.jmedchem.9b00980 Unchecked 1

Data from ChEMBL 36 via Core Engine