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Compound Detail

CHEMBL3774404

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CN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21

Basic Information

ChEMBL ID CHEMBL3774404
Phase Preclinical
Structure Type MOL
InChI Key AEYGYCVONPAVFB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
4.44
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.83
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 C22H26N2O3S
MW 398.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription intermediary factor 1-alpha
CHEMBL3108638
IC50 5.55 5.55 2800.0 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