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Compound Detail

CHEMBL102659

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c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102659
Phase Preclinical
Structure Type MOL
InChI Key HRBKFQYSVXXYDE-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
4.02
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO
MW 295.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 6.2
Ki 2 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 9.03 9.03 0.9 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.14 7.14 72.0 1
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 IC50 6.2 6.2 630.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.93 nM 9.03 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor (unknown origin) asse... 36716640
Sigma intracellular receptor 2 Ki = 72.0 nM 7.14 Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhib... 36716640
Glutamate NMDA receptor; Grin1/Grin2b IC50 = 630.0 nM 6.2 In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors ex... 10425109
Adrenergic receptor alpha-1 IC50 = 820.0 nM 6.09 Affinity for alpha-1 adrenergic receptor in rat was determined by [3H]- prazosin... 10425109

Literature References

PubMed DOI Target Context # Activities
36716640 10.1016/j.ejmech.2023.115163 ADMET 13
36716640 10.1016/j.ejmech.2023.115163 SH-SY5Y 7
36716640 10.1016/j.ejmech.2023.115163 No relevant target 5
36716640 10.1016/j.ejmech.2023.115163 PC-12 4
36716640 10.1016/j.ejmech.2023.115163 LoVo 2
36716640 10.1016/j.ejmech.2023.115163 PANC-1 2
36716640 10.1016/j.ejmech.2023.115163 Sigma non-opioid intracellular receptor 1 2
36716640 10.1016/j.ejmech.2023.115163 Sigma intracellular receptor 2 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
36716640 10.1016/j.ejmech.2023.115163 Unchecked 1
10425109 10.1021/jm990246i Glutamate NMDA receptor; Grin1/Grin2a 1
36716640 10.1016/j.ejmech.2023.115163 Glutamate [NMDA] receptor 1
10425109 10.1021/jm990246i Mus musculus 1
10425109 10.1021/jm990246i Rattus 1
10425109 10.1021/jm990246i Adrenergic receptor alpha-1 1
10425109 10.1021/jm990246i Glutamate NMDA receptor; Grin1/Grin2c 1
10425109 10.1021/jm990246i Glutamate NMDA receptor; Grin1/Grin2b 1

Data from ChEMBL 36 via Core Engine