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Compound Detail

CHEMBL143393

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CCOC(=O)Cc1csc(/N=C(\S)N[C@H](C)c2cccc3ccccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143393
Phase Preclinical
Structure Type MOL
InChI Key SIBLSUOUYKIONH-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.67
ALogP
5
HBA
2
HBD
63.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O2S2
MW 399.54
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RBL-2H3
CHEMBL614632
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RBL-2H3 IC50 = 2.0 nM 8.7 Inhibition of IgE receptor/FcERI mediated leukotriene release from rat RBL-2H3 c... 12565956

Literature References

PubMed DOI Target Context # Activities
12565956 10.1016/s0960-894x(02)00992-7 RBL-2H3 1

Data from ChEMBL 36 via Core Engine