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Compound Detail

CHEMBL3613368

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CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613368
Phase Preclinical
Structure Type MOL
InChI Key RIVQPKCAZZLOCS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

454.9
MW (Da)
4.37
ALogP
5
HBA
0
HBD
60.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClFN4O2
MW 454.93
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

Ki 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 120.0 nM 6.92 Displacement of [3H]-PK11195 from rat heart membrane TSPO 26218651

Literature References

PubMed DOI Target Context # Activities
26218651 10.1016/j.ejmech.2015.07.033 Unchecked 2
26218651 10.1016/j.ejmech.2015.07.033 No relevant target 2
26218651 10.1016/j.ejmech.2015.07.033 Liver microsome 2
26218651 10.1016/j.ejmech.2015.07.033 Translocator protein 1
26218651 10.1016/j.ejmech.2015.07.033 Liver 1

Data from ChEMBL 36 via Core Engine