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Compound Detail

CHEMBL5815237

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C[C@H](CCc1ccc(Cl)c(Cl)c1)N1Cc2cc(Cl)c(Cl)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5815237
Phase Preclinical
Structure Type MOL
InChI Key UYQJQXBCVBDUGX-LLVKDONJSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.1
MW (Da)
6.64
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17Cl4N
MW 389.15
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.67

Activity Summary

Ki 8 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.57 8.57 2.7 3
Unchecked
CHEMBL612545
 Ki 8.57 8.57 2.7 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.25 7.25 56.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 2.7 nM 8.57 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 2.7 nM 8.57 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 2.7 nM 8.57 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 2.7 nM 8.57 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma non-opioid intracellular receptor 1 Ki = 56.0 nM 7.25 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 56.0 nM 7.25 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 56.0 nM 7.25 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 56.0 nM 7.25 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -

Data from ChEMBL 36 via Core Engine