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Compound Detail

CHEMBL287572

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c1csc([N+]2(C3CCCCC3)CCCCC2)c1

Basic Information

ChEMBL ID CHEMBL287572
Phase Preclinical
Structure Type MOL
InChI Key AUBRYWWVYVMVNZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

250.4
MW (Da)
4.57
ALogP
1
HBA
0
HBD
0.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H24NS+
MW 250.43
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.22

Activity Summary

Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
Ki 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus Ki = 12.0 nM 7.92 Displacement of [3H]TCP from PCP receptor in tissue preparation of whole rat bra... 1349351

Literature References

PubMed DOI Target Context # Activities
1349351 10.1021/jm00086a001 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine