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Compound Detail

CHEMBL33999

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COc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3cc(Cl)ccc3S2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33999
Phase Preclinical
Structure Type MOL
InChI Key SUNNFQKSCNVWJN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
5.77
ALogP
5
HBA
0
HBD
43.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClN2O3S
MW 426.93
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.09

Activity Summary

IC50 2 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 6.78 6.775 166.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 165.96 nM 6.78 Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine... 7990110
Translocator protein IC50 = 170.0 nM 6.77 Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine rec... 8182701

Literature References

PubMed DOI Target Context # Activities
8182701 10.1021/jm00036a007 Translocator protein 1
7990110 10.1021/jm00050a007 Translocator protein 1

Data from ChEMBL 36 via Core Engine