Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL113757

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113757
Phase Preclinical
Structure Type MOL
InChI Key AFDNMXWXTQCYFD-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

549.6
MW (Da)
4.81
ALogP
9
HBA
1
HBD
125.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N5O5S
MW 549.65
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.22

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
11585441 10.1021/jm0102304 Endothelin-1 receptor 1

Data from ChEMBL 36 via Core Engine