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Compound Detail

CHEMBL25858

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c1ccc(CCCNC2CCc3ccccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25858
Phase Preclinical
Structure Type MOL
InChI Key CEMUKLXXZBFFNQ-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
3.77
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N
MW 265.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.39

Activity Summary

Ki 6 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.89 7.89 12.9 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.7 7.7 20.0 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.54 7.54 29.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.23 7.23 59.0 1
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 Ki 6.79 6.79 163.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 13.0 nM 7.89 Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites ... 2521252
5-hydroxytryptamine receptor 1A Ki = 12.88 nM 7.89 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
Sigma non-opioid intracellular receptor 1 Ki = 20.0 nM 7.7 Inhibition of [3H]DTG binding to Sigma opioid receptor 1648139
Sigma intracellular receptor 2 Ki = 29.0 nM 7.54 Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated f... 32070917
Sigma non-opioid intracellular receptor 1 Ki = 59.0 nM 7.23 Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex m... 32070917
Glutamate receptor ionotropic, NMDA 2B Ki = 163.0 nM 6.79 Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell ... 32070917

Literature References

PubMed DOI Target Context # Activities
2521252 10.1021/jm00121a045 5-hydroxytryptamine receptor 1A 2
1648139 10.1021/jm00110a015 Sigma non-opioid intracellular receptor 1 1
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 1
32070917 10.1016/j.ejmech.2020.112138 Glutamate receptor ionotropic, NMDA 2B 1
32070917 10.1016/j.ejmech.2020.112138 Sigma non-opioid intracellular receptor 1 1
32070917 10.1016/j.ejmech.2020.112138 Sigma intracellular receptor 2 1
32070917 10.1016/j.ejmech.2020.112138 Unchecked 1

Data from ChEMBL 36 via Core Engine