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Compound Detail

CHEMBL5887106

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C[C@H](CCc1ccc(OCCO)c(OC(F)(F)F)c1)N1Cc2ccc(F)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5887106
Phase Preclinical
Structure Type MOL
InChI Key KZTQRGRPZOLMSL-CQSZACIVSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
4.43
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F4NO3
MW 413.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.78

Activity Summary

Ki 8 meas. best 7.66
IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.66 7.66 22.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.66 7.66 22.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.85 6.85 140.0 3
Unchecked
CHEMBL612545
 Ki 6.85 6.85 140.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.11 6.11 770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 22.0 nM 7.66 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 22.0 nM 7.66 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 22.0 nM 7.66 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 22.0 nM 7.66 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 140.0 nM 6.85 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 140.0 nM 6.85 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 140.0 nM 6.85 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 140.0 nM 6.85 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 770.0 nM 6.11 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine