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Compound Detail

CHEMBL271994

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2c(OC)ccc(OC)c2[N+](=O)[O-])nc2sccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271994
Phase Preclinical
Structure Type MOL
InChI Key BESUGJKFMVXNPX-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

528.5
MW (Da)
3.57
ALogP
12
HBA
1
HBD
143.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O8S
MW 528.54
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.86

Activity Summary

EC50 1 meas. best 6.44
IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.44 6.44 360.0 1
Unchecked
CHEMBL612545
 IC50 4.96 4.96 11040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 360.0 nM 6.44 Inotropic activity at L type calcium channel in guinea pig left atrium assessed ... 18303827
Unchecked IC50 = 11040.0 nM 4.96 Activity at L type calcium channel in K+ depolarized guinea pig longitudinal smo... 18303827

Literature References

PubMed DOI Target Context # Activities
18303827 10.1021/jm070681+ Unchecked 6
21568323 10.1021/jm200199r Cystic fibrosis transmembrane conductance regulator 2

Data from ChEMBL 36 via Core Engine