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

CHEMBL1182312

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
NCCc1ccc(Oc2ccc(O)cc2)c(I)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1182312
Phase Preclinical
Structure Type MOL
InChI Key XIINYOJWNGOUPF-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

355.2
MW (Da)
3.29
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H14INO2
MW 355.18
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.28

Activity Summary

EC50 9 meas. best 7.65
IC50 2 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trace amine-associated receptor 1
CHEMBL3833
 EC50 7.65 7.65 22.4 1
Trace amine-associated receptor 1
CHEMBL4908
 EC50 6.95 6.7967 112.0 3
Trace amine-associated receptor 1
CHEMBL5857
 EC50 6.65 6.08 225.0 3
HepG2
CHEMBL395
 EC50 6.08 6.08 840.0 1
Trace amine-associated receptor 5
CHEMBL3714046
 EC50 5.36 5.36 4400.0 1
Heart
CHEMBL613629
 IC50 4.57 4.57 27000.0 1
Unchecked
CHEMBL612545
 IC50 4.56 4.56 27500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trace amine-associated receptor 1 EC50 = 22.4 nM 7.65 Activation of rat TAAR1 expressed in Syrian hamster AV12-664 cells assessed as a... 22037049
Trace amine-associated receptor 1 EC50 = 112.0 nM 6.95 Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as increase i... -
Trace amine-associated receptor 1 EC50 = 189.0 nM 6.72 Agonist activity at mouse TAAR1 expressed in HEK293 cells coexpressing cAMP BRET... 26010728
Trace amine-associated receptor 1 EC50 = 189.0 nM 6.72 Agonist activity at mouse TAAR1 27731647
Trace amine-associated receptor 1 EC50 = 225.0 nM 6.65 Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed a... 35047111
HepG2 EC50 = 840.0 nM 6.08 Hyperglycemic activity in human HepG2 cells incubated for 4 hrs by colorimetric ... 27731647
Trace amine-associated receptor 1 EC50 = 1510.0 nM 5.82 Activation of human TAAR1 expressed in Syrian hamster AV12-664 cells co-expressi... 22037049
Trace amine-associated receptor 1 EC50 = 1690.0 nM 5.77 Inhibition of full length recombinant human N-terminal HA-tagged/C-terminal FLAG... 27823885
Trace amine-associated receptor 5 EC50 = 4400.0 nM 5.36 Inverse agonist activity at human TAAR5 expressed in HEK293 cells by Alphascreen... -
Heart IC50 = 27000.0 nM 4.57 Reduction in cardiac out put in male Wistar rat heart assessed as aortic and cor... 26010728
Unchecked IC50 = 27500.0 nM 4.56 Non-competitive inhibition of bovine heart mitochondrial F0F1-ATP synthase incub... 32942072

Literature References

PubMed DOI Target Context # Activities
22037049 10.1016/j.bmc.2011.10.007 Trace amine-associated receptor 1 2
- 10.1039/C5MD00490J Trace amine-associated receptor 1 2
- 10.1039/C5MD00490J Trace amine-associated receptor 5 2
35047111 10.1021/acsmedchemlett.1c00527 Trace amine-associated receptor 1 2
26010728 10.1021/acs.jmedchem.5b00526 Heart 1
26010728 10.1021/acs.jmedchem.5b00526 Trace amine-associated receptor 1 1
27823885 10.1016/j.ejmech.2016.10.058 Trace amine-associated receptor 1 1
27731647 10.1021/acs.jmedchem.6b01092 HepG2 1
27731647 10.1021/acs.jmedchem.6b01092 Trace amine-associated receptor 1 1
32942072 10.1016/j.ejmech.2020.112779 Unchecked 1

Data from ChEMBL 36 via Core Engine