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

CHEMBL4754599

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
NC1(c2ccccc2)CC1(F)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754599
Phase Preclinical
Structure Type MOL
InChI Key OGVYLPHSSJTUKP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
3.11
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14FN
MW 227.28
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.10

Activity Summary

Ki 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.4 6.34 399.0 2
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 5.64 5.395 2300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 399.0 nM 6.4 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... 33007549
Sigma non-opioid intracellular receptor 1 Ki = 527.0 nM 6.28 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... 33007549
Sigma intracellular receptor 2 Ki = 2300.0 nM 5.64 Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver memb... 33007549
Sigma intracellular receptor 2 Ki = 7100.0 nM 5.15 Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver memb... 33007549

Literature References

PubMed DOI Target Context # Activities
33007549 10.1016/j.bmc.2020.115726 Sigma non-opioid intracellular receptor 1 2
33007549 10.1016/j.bmc.2020.115726 Sigma intracellular receptor 2 2
33007549 10.1016/j.bmc.2020.115726 Unchecked 2

Data from ChEMBL 36 via Core Engine