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Compound Detail

CHEMBL87338

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CCOC(=O)c1cnc(N(C)N2C(=O)C=C(C)C2=O)nc1-c1cc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87338
Phase Preclinical
Structure Type MOL
InChI Key CMBJZXUCMYFTFZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
3.20
ALogP
8
HBA
0
HBD
92.7
PSA (Ų)
0.46
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 C21H18N4O4S
MW 422.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 130.0 nM 6.89 Inhibition of AP-1 and NF-kB-mediated transcriptional activation in Jurkat cells 12182863

Literature References

PubMed DOI Target Context # Activities
12182863 10.1016/s0960-894x(02)00517-6 Jurkat 1

Data from ChEMBL 36 via Core Engine