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Compound Detail

CHEMBL129768

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O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129768
Phase Preclinical
Structure Type MOL
InChI Key ZXUYYZPJUGQHLQ-QGZVFWFLSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.39
ALogP
5
HBA
1
HBD
52.5
PSA (Ų)
0.87
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 C18H22F2N4O
MW 348.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.22

Activity Summary

IC50 6 meas. best 7.55
Ki 2 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 7.55 7.195 28.0 4
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.19 7.19 64.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 6.68 6.68 210.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.21 6.21 610.0 1
Sigma 2 receptor
CHEMBL613288
 Ki 5.91 5.91 1235.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 28.0 nM 7.55 Inhibitory concentration against radioligand [3H]3-PPP binding to haloperidol-se... 1361578
Sigma non-opioid intracellular receptor 1 IC50 = 32.0 nM 7.5 Inhibitory concentration against radioligand [3H]DTG binding to haloperidol-sens... 1361578
Sigma non-opioid intracellular receptor 1 IC50 = 43.0 nM 7.37 Inhibitory concentration against radioligand [3H](+)-NAN binding to haloperidol-... 1361578
Sigma non-opioid intracellular receptor 1 Ki = 64.0 nM 7.19 Tested for [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain m... 7902870
5-hydroxytryptamine receptor 1A IC50 = 210.0 nM 6.68 Inhibitory concentration against radioligand [3H]8-OH-DPAT binding to rat hippoc... 1361578
Sigma non-opioid intracellular receptor 1 IC50 = 436.52 nM 6.36 The compound was tested for affinity towards sigma-3 receptor 7990111
Adrenergic receptor alpha-1 IC50 = 610.0 nM 6.21 Inhibitory concentration against radioligand [3H]-WB- 4101 binding to rat cortic... 1361578
Sigma 2 receptor Ki = 1235.0 nM 5.91 Tested for [3H]DTG binding to sigma-2 receptor in NG108-15 cell membranes 7902870

Literature References

PubMed DOI Target Context # Activities
1361578 10.1021/jm00102a002 Sigma non-opioid intracellular receptor 1 3
1361578 10.1021/jm00102a002 Rattus norvegicus 2
7902870 10.1021/jm00076a022 D(2) dopamine receptor 1
7902870 10.1021/jm00076a022 D(3) dopamine receptor 1
7902870 10.1021/jm00076a022 Sigma non-opioid intracellular receptor 1 1
7902870 10.1021/jm00076a022 Sigma 2 receptor 1
1361578 10.1021/jm00102a002 D(2) dopamine receptor 1
1361578 10.1021/jm00102a002 Adrenergic receptor alpha-1 1
1361578 10.1021/jm00102a002 5-hydroxytryptamine receptor 1A 1
7990111 10.1021/jm00050a008 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine