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Compound Detail

CHEMBL23386

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COC(=O)C1=C(C)N=C(SC)N[C@@H]1c1ccccc1SC

Basic Information

ChEMBL ID CHEMBL23386
Phase Preclinical
Structure Type MOL
InChI Key ICYWRBHDRZSYQC-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

322.5
MW (Da)
3.22
ALogP
6
HBA
1
HBD
50.7
PSA (Ų)
0.68
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 C15H18N2O2S2
MW 322.46
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
IC50 5.64 5.64 2270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 2270.0 nM 5.64 In vitro inhibition of potassium-induced contractions in rabbit aorta strips. 7837222

Literature References

PubMed DOI Target Context # Activities
7837222 10.1021/jm00001a017 Oryctolagus cuniculus 2

Data from ChEMBL 36 via Core Engine