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Compound Detail

CHEMBL5945487

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CC(CCc1ccc(Cl)c(Cl)c1)N1Cc2ccc3ccccc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5945487
Phase Preclinical
Structure Type MOL
InChI Key SNYFWQWLZIRNKD-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

370.3
MW (Da)
6.48
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21Cl2N
MW 370.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.70

Activity Summary

Ki 6 meas. best 8.74
IC50 1 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.74 8.74 1.8 2
Unchecked
CHEMBL612545
 Ki 8.74 8.74 1.8 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.16 7.16 69.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.16 7.16 69.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 1.8 nM 8.74 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 1.8 nM 8.74 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 1.8 nM 8.74 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma non-opioid intracellular receptor 1 Ki = 69.0 nM 7.16 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 69.0 nM 7.16 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 69.0 nM 7.16 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 98000.0 nM 4.01 In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not indu... -

Data from ChEMBL 36 via Core Engine