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Compound Detail

CHEMBL1315992

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CCc1nnc(SCC(=O)N(C)c2ccccc2)c2cc3sccc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1315992
Phase Preclinical
Structure Type MOL
InChI Key JSVNOEIBRYXOOU-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
4.26
ALogP
6
HBA
0
HBD
50.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N4OS2
MW 382.51
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.45

Activity Summary

IC50 1 meas. best 7.61
Kd 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 7.61 7.61 24.8 1
Translocator protein
CHEMBL5742
 Kd 7.4 7.4 39.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 24.8 nM 7.61 Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex memb... 29031071
Translocator protein Kd = 39.6 nM 7.4 Binding affinity to C-terminal DDK-tagged human recombinant full-length TSPO exp... 29031071

Literature References

PubMed DOI Target Context # Activities
29031071 10.1016/j.ejmech.2017.09.033 ADMET 8
29031071 10.1016/j.ejmech.2017.09.033 Translocator protein 4
29031071 10.1016/j.ejmech.2017.09.033 HT-22 1
29031071 10.1016/j.ejmech.2017.09.033 Cytochrome P450 1A2 1
29031071 10.1016/j.ejmech.2017.09.033 Cytochrome P450 2D6 1
29031071 10.1016/j.ejmech.2017.09.033 Cytochrome P450 2C9 1
29031071 10.1016/j.ejmech.2017.09.033 Cytochrome P450 3A4 1
29031071 10.1016/j.ejmech.2017.09.033 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine