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

CHEMBL123254

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
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123254
Phase Preclinical
Structure Type MOL
InChI Key QVLMCRFQGHWOPM-ZKWNWVNESA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
7.16
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H41NO3
MW 439.64
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.46

Activity Summary

IC50 6 meas. best 7.0
EC50 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 9.3 9.3 0.5 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 EC50 9.3 9.3 0.5 1
TSU
CHEMBL613973
 IC50 7.0 7.0 100.0 1
T47D
CHEMBL614361
 IC50 6.46 6.46 350.0 1
MCF7
CHEMBL387
 IC50 6.4 6.4 400.0 1
EFM-19
CHEMBL1075439
 IC50 6.26 6.26 550.0 1
PPC-1
CHEMBL1626502
 IC50 6.0 6.0 1000.0 1
DMS-114
CHEMBL614642
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 1 EC50 = 0.5012 nM 9.3 Concentration necessary to induce a relative half-maximal response measured by t... 12166946
Transient receptor potential cation channel subfamily V member 1 EC50 = 0.5012 nM 9.3 Agonist activity at TRPV1 in rat isolated mesenteric arteries assessed as vasore... 33257173
TSU IC50 = 100.0 nM 7.0 Antiproliferative activity in human TSU cells assessed as cell growth inhibition 33508189
T47D IC50 = 350.0 nM 6.46 Antiproliferative activity in human T47D cells assessed as cell growth inhibitio... 33508189
MCF7 IC50 = 400.0 nM 6.4 Antiproliferative activity in human MCF7 cells assessed as cell growth inhibitio... 33508189
EFM-19 IC50 = 550.0 nM 6.26 Antiproliferative activity in human EFM-19 cells assessed as cell growth inhibit... 33508189
PPC-1 IC50 = 1000.0 nM 6.0 Antiproliferative activity in human PPC-1 cells assessed as cell growth inhibiti... 33508189
DMS-114 IC50 = 15000.0 nM 4.82 Antiproliferative activity in human DMS-114 cells assessed as cell growth inhibi... 33508189

Literature References

PubMed DOI Target Context # Activities
12166946 10.1021/jm020844o Transient receptor potential cation channel subfamily V member 1 2
33257173 10.1016/j.ejmech.2020.113042 Transient receptor potential cation channel subfamily V member 1 2
33508189 10.1021/acs.jmedchem.0c01679 MCF7 1
33508189 10.1021/acs.jmedchem.0c01679 T47D 1
33508189 10.1021/acs.jmedchem.0c01679 EFM-19 1
33508189 10.1021/acs.jmedchem.0c01679 Unchecked 1
33508189 10.1021/acs.jmedchem.0c01679 DMS-114 1
33508189 10.1021/acs.jmedchem.0c01679 TSU 1
33508189 10.1021/acs.jmedchem.0c01679 PPC-1 1

Data from ChEMBL 36 via Core Engine