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Compound Detail

CHEMBL5402303

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O=C1CCC(CSCc2ccccc2)C(=O)N1

Basic Information

ChEMBL ID CHEMBL5402303
Phase Preclinical
Structure Type MOL
InChI Key SMRFUMNKQVWJJK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
1.97
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15NO2S
MW 249.34
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.42

Activity Summary

Ki 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein cereblon
CHEMBL3763008
Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein cereblon Ki = 13000.0 nM 4.89 Binding affinity to human CRBN thalidomide binding domain assessed as inhibition... 36476642

Literature References

PubMed DOI Target Context # Activities
36476642 10.1016/j.ejmech.2022.114990 Protein cereblon 1
36476642 10.1016/j.ejmech.2022.114990 MOLP-8 1
36476642 10.1016/j.ejmech.2022.114990 KMS-12-PE 1

Data from ChEMBL 36 via Core Engine