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Compound Detail

CHEMBL177809

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CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177809
Phase Preclinical
Structure Type MOL
InChI Key AAORACFZMYMFCG-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
4.37
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H26INO3
MW 419.30
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.09

Activity Summary

Ki 4 meas. best 6.9
IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 8.0 8.0 10.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 6.9 6.39 127.0 4

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 IC50 = 10.0 nM 8.0 Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in H... 16000002
Transient receptor potential cation channel subfamily V member 1 Ki = 127.0 nM 6.9 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 17035013
Transient receptor potential cation channel subfamily V member 1 Ki = 127.0 nM 6.9 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 20937561
Transient receptor potential cation channel subfamily V member 1 Ki = 1320.0 nM 5.88 Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells 17035013
Transient receptor potential cation channel subfamily V member 1 Ki = 1320.0 nM 5.88 Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells 20937561

Literature References

PubMed DOI Target Context # Activities
17035013 10.1016/j.bmcl.2006.09.059 Transient receptor potential cation channel subfamily V member 1 3
20937561 10.1016/j.bmc.2010.09.001 Transient receptor potential cation channel subfamily V member 1 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
15139748 10.1021/jm030560j Transient receptor potential cation channel subfamily V member 1 1
16000002 10.1021/jm050139q Transient receptor potential cation channel subfamily V member 1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine