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Compound Detail

CHEMBL3775315

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COc1cc2c(cc1NS(=O)(=O)c1ccccc1)CCC(=O)N2C

Basic Information

ChEMBL ID CHEMBL3775315
Phase Preclinical
Structure Type MOL
InChI Key PCYQRNCOMXCUTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.40
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O4S
MW 346.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription intermediary factor 1-alpha
CHEMBL3108638
IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
26061247 10.1021/acs.jmedchem.5b00405 Transcription intermediary factor 1-alpha 1

Data from ChEMBL 36 via Core Engine