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Compound Detail

CHEMBL5811349

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

Basic Information

ChEMBL ID CHEMBL5811349
Phase Preclinical
Structure Type MOL
InChI Key PSSRUTSUVLVFTJ-GFCCVEGCSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.3
MW (Da)
6.35
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18Cl2F3N
MW 388.26
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.12

Activity Summary

Ki 8 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.66 8.66 2.2 3
Unchecked
CHEMBL612545
 Ki 8.66 8.66 2.2 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.48 7.48 33.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 2.2 nM 8.66 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 2.2 nM 8.66 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 2.2 nM 8.66 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 2.2 nM 8.66 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma non-opioid intracellular receptor 1 Ki = 33.0 nM 7.48 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 33.0 nM 7.48 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 33.0 nM 7.48 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 33.0 nM 7.48 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -

Data from ChEMBL 36 via Core Engine