Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5995733

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(CC[C@@H](C)N2Cc3cc(OC)c(OC)cc3C2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5995733
Phase Preclinical
Structure Type MOL
InChI Key PPPGEPQJNAMZSS-CQSZACIVSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.75
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO4
MW 357.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.11

Activity Summary

Ki 8 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.38 7.38 42.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.38 7.38 42.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.17 7.17 68.0 3
Unchecked
CHEMBL612545
 Ki 7.17 7.17 68.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 42.0 nM 7.38 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma non-opioid intracellular receptor 1 Ki = 42.0 nM 7.38 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma non-opioid intracellular receptor 1 Ki = 42.0 nM 7.38 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Sigma non-opioid intracellular receptor 1 Ki = 42.0 nM 7.38 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -
Sigma intracellular receptor 2 Ki = 68.0 nM 7.17 Competitive Radioligand Binding Assay 2: The affinity of candidate sigma-2 ligan... -
Sigma intracellular receptor 2 Ki = 68.0 nM 7.17 Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and ... -
Sigma intracellular receptor 2 Ki = 68.0 nM 7.17 Competitive Radioligand Binding Assay: Radioligand binding assays for Sigma-1 re... -
Unchecked Ki = 68.0 nM 7.17 Competitive Radioligand Binding Assay: The affinity of candidate sigma-2 ligand ... -

Data from ChEMBL 36 via Core Engine