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Compound Detail

CHEMBL410241

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)nc2sc(C)c(C)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410241
Phase Preclinical
Structure Type MOL
InChI Key YUOATKSSFMVALZ-UHFFFAOYSA-N
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.9
MW (Da)
3.25
ALogP
8
HBA
1
HBD
81.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20ClN3O4S
MW 409.90
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.96

Activity Summary

EC50 1 meas. best 7.09
IC50 1 meas. best 6.5
Kd 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.09 7.09 81.0 1
Unchecked
CHEMBL612545
 IC50 6.5 6.5 320.0 1
Unchecked
CHEMBL612545
 Kd 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 81.0 nM 7.09 Inotropic activity at L type calcium channel in guinea pig left atrium assessed ... 18303827
Unchecked IC50 = 320.0 nM 6.5 Negative ionotropic activity in potassium depolarized guinea pig longitudinal sm... 21568323
Unchecked Kd = 10900.0 nM 4.96 Binding affinity to CFTR F508 deletion mutant expressed in forskolin-stimulated ... 21568323

Literature References

PubMed DOI Target Context # Activities
18303827 10.1021/jm070681+ Unchecked 4
21568323 10.1021/jm200199r Unchecked 3
21568323 10.1021/jm200199r Cystic fibrosis transmembrane conductance regulator 2

Data from ChEMBL 36 via Core Engine