Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4080696

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080696
Phase Preclinical
Structure Type MOL
InChI Key XQQCWHHHQWVAGC-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.22
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21FN2O
MW 312.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.64

Activity Summary

IC50 3 meas. best 4.37
Ki 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.22 8.22 6.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.22 8.22 6.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.72 6.72 190.0 1
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 4.37 4.37 43000.0 1
Sodium- and chloride-dependent betaine transporter
CHEMBL3715
 IC50 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 6.0 nM 8.22 Displacement of [3H]-pentazocine from Sigma 1-receptor (unknown origin) 35016113
Sigma non-opioid intracellular receptor 1 Ki = 6.0 nM 8.22 Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex... 35016113
Sigma intracellular receptor 2 Ki = 190.0 nM 6.72 Displacement of [3H]-di-o-tolylguanidine from Sigma 2-receptor (unknown origin) 35016113
Melanin-concentrating hormone receptor 1 IC50 = 43000.0 nM 4.37 Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressi... 31678007
Sodium- and chloride-dependent betaine transporter IC50 = 100000.0 nM 4.0 Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]... 28991462
Sodium- and chloride-dependent betaine transporter IC50 = 100000.0 nM 4.0 Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]... 28991462

Literature References

PubMed DOI Target Context # Activities
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent betaine transporter 2
31678007 10.1016/j.bmcl.2019.126741 Melanin-concentrating hormone receptor 1 2
35016113 10.1016/j.ejmech.2021.114091 Sigma non-opioid intracellular receptor 1 2
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 1 1
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 2 1
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 3 1
35016113 10.1016/j.ejmech.2021.114091 Sigma intracellular receptor 2 1

Data from ChEMBL 36 via Core Engine