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Compound Detail

CHEMBL4516724

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O=C(CCCN1CCCN(c2ncccn2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516724
Phase Preclinical
Structure Type MOL
InChI Key GUOJTYBMIRVPKO-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
2.79
ALogP
5
HBA
0
HBD
49.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23FN4O
MW 342.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.89

Activity Summary

Ki 4 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.4 7.38 39.8 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.2 7.2 63.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 39.81 nM 7.4 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma intracellular receptor 2 Ki = 44.0 nM 7.36 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 63.0 nM 7.2 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 63.1 nM 7.2 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135

Literature References

PubMed DOI Target Context # Activities
30737135 10.1016/j.bmc.2019.01.035 Sigma non-opioid intracellular receptor 1 2
30737135 10.1016/j.bmc.2019.01.035 Sigma intracellular receptor 2 2
30737135 10.1016/j.bmc.2019.01.035 Unchecked 1

Data from ChEMBL 36 via Core Engine