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Compound Detail

CHEMBL4461372

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CCN(Cc1cccc(OC)c1)C(=O)Cn1c2ccccc2c2cc(-c3ccccc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461372
Phase Preclinical
Structure Type MOL
InChI Key WMIYYHPGWOFADE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
6.52
ALogP
3
HBA
0
HBD
34.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N2O2
MW 448.57
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.20

Activity Summary

Ki 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL5742
 Ki 6.41 6.395 385.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 385.3 nM 6.41 Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell m... 31419132
Translocator protein Ki = 418.2 nM 6.38 Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cel... 31419132

Literature References

PubMed DOI Target Context # Activities
31419132 10.1021/acs.jmedchem.9b00980 Translocator protein 6
31419132 10.1021/acs.jmedchem.9b00980 Unchecked 1

Data from ChEMBL 36 via Core Engine