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Compound Detail

CHEMBL5849810

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O=C(c1ccc(SCCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5849810
Phase Preclinical
Structure Type MOL
InChI Key JXGKOSIEDIPALQ-DNQXCXABSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
4.56
ALogP
4
HBA
1
HBD
40.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30FNO2S
MW 427.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.47

Activity Summary

Ki 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular acetylcholine transporter
CHEMBL4767
 Ki 8.64 8.64 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vesicular acetylcholine transporter Ki = 2.3 nM 8.64 Binding Affinity Assay: The binding affinity of a compound to VAChT was measured... -

Data from ChEMBL 36 via Core Engine