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Compound Detail

CHEMBL117589

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CN(C)C(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117589
Phase Preclinical
Structure Type MOL
InChI Key VCZPXCAFIGMLIM-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

396.9
MW (Da)
5.76
ALogP
4
HBA
0
HBD
34.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClN2O2S
MW 396.90
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.94

Activity Summary

IC50 3 meas. best 8.4
Ki 3 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 8.74 8.6433 1.8 3
Translocator protein
CHEMBL4552
 IC50 8.4 8.4 4.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 1.8 nM 8.74 Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat ... 8784441
Translocator protein Ki = 2.5 nM 8.6 Displacement [3H]-PK 11195 from rat adrenal peripheral-type benzodiazepine recep... 8784441
Translocator protein Ki = 2.6 nM 8.59 Displacement of [3H]-Ro- 5-4864 from rat adrenal peripheral-type benzodiazepine ... 8784441
Translocator protein IC50 = 4.0 nM 8.4 Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine recepto... 8784441
Translocator protein IC50 = 3.981 nM 8.4 Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine... 7990110
Translocator protein IC50 = 4.0 nM 8.4 Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine... 7990110

Literature References

PubMed DOI Target Context # Activities
8784441 10.1021/jm960251b Translocator protein 4
7990110 10.1021/jm00050a007 Translocator protein 2
8784441 10.1021/jm960251b Y-1 1

Data from ChEMBL 36 via Core Engine