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Compound Detail

CHEMBL408867

[11C]SA4503
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COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408867
Name [11C]SA4503
Phase Preclinical
Structure Type MOL
InChI Key UVSWWUWQVAQPJR-UHFFFAOYSA-N
9
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.50
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N2O2
MW 368.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.55

Activity Summary

Ki 20 meas. best 8.76
IC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
CHEMBL4931
 Ki 8.76 8.76 1.7 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.5 8.4 3.2 4
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.36 8.3475 4.3 4
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 8.33 8.1 4.6 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 IC50 7.77 7.77 17.0 1
Vesicular acetylcholine transporter
CHEMBL2125
 Ki 7.3 6.805 50.2 2
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.21 7.21 62.2 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.2 7.2 63.0 1
Unchecked
CHEMBL612545
 Ki 7.2 7.125 63.0 4
Sodium-dependent serotonin transporter
CHEMBL4642
 Ki 6.12 6.12 760.0 1
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase Ki = 1.72 nM 8.76 Binding affinity to EBP (unknown origin) 23566245
Sigma non-opioid intracellular receptor 1 Ki = 3.162 nM 8.5 Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor express... -
Sigma non-opioid intracellular receptor 1 Ki = 3.77 nM 8.42 Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 ... 34223165
Sigma non-opioid intracellular receptor 1 Ki = 4.34 nM 8.36 Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain 18029187
Sigma non-opioid intracellular receptor 1 Ki = 4.34 nM 8.36 Displacement of [3H]-(+)-pentazocine from Sigma1-receptor in guinea pig brain me... 21376604
Sigma non-opioid intracellular receptor 1 Ki = 4.6 nM 8.34 Binding affinity to sigma1 receptor in guinea pig brain homogenate 22850210
Sigma non-opioid intracellular receptor 1 Ki = 4.6 nM 8.34 Binding affinity to sigma 1 receptor (unknown origin) 36202063
Sigma non-opioid intracellular receptor 1 Ki = 4.6 nM 8.34 Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition con... 36716640
Sigma non-opioid intracellular receptor 1 Ki = 4.63 nM 8.33 Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor 22959245
Sigma non-opioid intracellular receptor 1 Ki = 4.63 nM 8.33 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... 25468036
Sigma non-opioid intracellular receptor 1 Ki = 13.6 nM 7.87 Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes ... 29969030
Sigma non-opioid intracellular receptor 1 IC50 = 17.0 nM 7.77 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... 33111525
Vesicular acetylcholine transporter Ki = 50.2 nM 7.3 Binding affinity to rat VAChT 23566245
Sigma intracellular receptor 2 Ki = 62.2 nM 7.21 Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 min... 29969030
Unchecked Ki = 63.0 nM 7.2 Binding affinity to sigma2 receptor in guinea pig brain homogenate 22850210
Unchecked Ki = 63.09 nM 7.2 Displacement of [3H]DTG from sigma2 receptor in guinea pig brain membrane after ... 25468036
Sigma intracellular receptor 2 Ki = 63.0 nM 7.2 Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition con... 36716640
Unchecked Ki = 89.51 nM 7.05 Displacement of [3H]DTG from sigma2 receptor in Hartley guinea pig brain 18029187
Unchecked Ki = 89.51 nM 7.05 Displacement of [3H]ditolylguanidine from sigma2 receptor in guinea pig brain me... 21376604
Vesicular acetylcholine transporter Ki = 492.0 nM 6.31 Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell memb... 29969030

Literature References

PubMed DOI Target Context # Activities
23566245 10.1021/jm301734g Unchecked 7
25468036 10.1016/j.bmc.2014.11.007 Unchecked 4
18029187 10.1016/j.bmc.2007.10.037 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
33111525 10.1021/acs.jmedchem.0c01192 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21376604 10.1016/j.bmc.2011.02.006 Unchecked 2
22959245 10.1016/j.bmcl.2012.08.046 Unchecked 1
22959245 10.1016/j.bmcl.2012.08.046 Sigma non-opioid intracellular receptor 1 1
22850210 10.1016/j.bmcl.2012.07.026 Unchecked 1
22850210 10.1016/j.bmcl.2012.07.026 Sigma non-opioid intracellular receptor 1 1
23566245 10.1021/jm301734g 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase 1
- 10.1039/C1MD00010A Sigma non-opioid intracellular receptor 1 1
- 10.1039/C1MD00010A 5-hydroxytryptamine receptor 2A 1
- 10.1039/C1MD00010A Alpha-2C adrenergic receptor 1
- 10.1039/C1MD00010A D(4) dopamine receptor 1
- 10.1039/C1MD00010A Sodium-dependent dopamine transporter 1
- 10.1039/C1MD00010A Sodium-dependent serotonin transporter 1
- 10.1039/C1MD00010A D(2) dopamine receptor 1
36716640 10.1016/j.ejmech.2023.115163 Sigma intracellular receptor 2 1

Data from ChEMBL 36 via Core Engine