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Compound Detail

CHEMBL5946331

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C[C@H](CCc1ccc(F)cc1)N1Cc2ccc(F)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5946331
Phase Preclinical
Structure Type MOL
InChI Key WXZVOQCMUCSBIN-CYBMUJFWSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
4.30
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19F2N
MW 287.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.02

Activity Summary

Ki 8 meas. best 7.64
IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.64 7.64 23.0 3
Unchecked
CHEMBL612545
 Ki 7.64 7.64 23.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.36 7.36 44.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.36 7.36 44.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 23.0 nM 7.64 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 23.0 nM 7.64 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 23.0 nM 7.64 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 23.0 nM 7.64 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma non-opioid intracellular receptor 1 Ki = 44.0 nM 7.36 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 44.0 nM 7.36 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 44.0 nM 7.36 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 44.0 nM 7.36 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 350.0 nM 6.46 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine