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Compound Detail

CHEMBL323189

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COc1ccc(C[S+]([O-])c2ncccc2C(=O)Nc2ccncc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323189
Phase Preclinical
Structure Type MOL
InChI Key PXKLONWVHOFNCZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.05
ALogP
6
HBA
1
HBD
96.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O4S
MW 397.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium-transporting ATPase
CHEMBL2095173
 IC50 6.23 6.23 590.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.02 hr -
T1/2 0.84 hr -
T1/2 38.51 hr -
T1/2 100.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium-transporting ATPase IC50 = 590.0 nM 6.23 Inhibition of [14C]aminopyrine (AP) accumulation stimulated by dibutyryl cyclic ... 9022797

Literature References

PubMed DOI Target Context # Activities
9022797 10.1021/jm9605593 ADMET 4
9022797 10.1021/jm9605593 Potassium-transporting ATPase 2
9022797 10.1021/jm9605593 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine