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Compound Detail

CHEMBL282809

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CC[C@]1(c2ccsc2)OC[C@H]([C@@H]2CCCCN2)O1

Basic Information

ChEMBL ID CHEMBL282809
Phase Preclinical
Structure Type MOL
InChI Key NIOJWSHEMJOAGW-MJBXVCDLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

267.4
MW (Da)
2.87
ALogP
4
HBA
1
HBD
30.5
PSA (Ų)
0.91
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 C14H21NO2S
MW 267.39
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.28

Activity Summary

Ki 1 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
Ki 6.91 6.91 124.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus Ki = 124.0 nM 6.91 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