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Compound Detail

CHEMBL4636035

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O=S1(=O)CCCN1c1ccc2oc(-c3ccc4ccccc4c3)nc2c1

Basic Information

ChEMBL ID CHEMBL4636035
Phase Preclinical
Structure Type MOL
InChI Key CLJWGCRZFCQTOP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.19
ALogP
4
HBA
0
HBD
63.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O3S
MW 364.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.74

Activity Summary

EC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Utrophin
CHEMBL4523230
EC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Utrophin EC50 = 110.0 nM 6.96 Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulat... 32551645

Literature References

PubMed DOI Target Context # Activities
32551645 10.1021/acs.jmedchem.0c00807 Utrophin 1
32551645 10.1021/acs.jmedchem.0c00807 No relevant target 1

Data from ChEMBL 36 via Core Engine