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Compound Detail

CHEMBL595069

IODORESINIFERATOXIN
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C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595069
Name IODORESINIFERATOXIN
Phase Preclinical
Structure Type MOL
InChI Key TZUJORCXGLGWDV-DZBJMWFRSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

754.6
MW (Da)
5.35
ALogP
9
HBA
2
HBD
120.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H39IO9
MW 754.61
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 2.29

Activity Summary

Ki 6 meas. best 9.21
IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 9.21 8.56 0.6 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 8.23 8.08 5.9 4
Vanilloid receptor
CHEMBL2096684
 IC50 5.4 5.4 4000.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 5.4 5.4 4000.0 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 Ki = 0.61 nM 9.21 Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells 18072720
Transient receptor potential cation channel subfamily V member 1 Ki = 5.87 nM 8.23 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 23981530
Transient receptor potential cation channel subfamily V member 1 Ki = 5.9 nM 8.23 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 24321344
Transient receptor potential cation channel subfamily V member 1 Ki = 11.8 nM 7.93 Displacement of [3H]RTX from human TRPV1 expressed in CHO cells 23981530
Transient receptor potential cation channel subfamily V member 1 Ki = 11.8 nM 7.93 Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by... 24321344
Transient receptor potential cation channel subfamily V member 1 Ki = 12.2 nM 7.91 Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as cal... 18072720
Vanilloid receptor IC50 = 4000.0 nM 5.4 In vitro inhibitory concentration was determined against [45Ca2+]- influx in rat... 15026052
Transient receptor potential cation channel subfamily V member 1 IC50 = 4000.0 nM 5.4 Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibit... 19951840

Literature References

PubMed DOI Target Context # Activities
18072720 10.1021/jm701049p Transient receptor potential cation channel subfamily V member 1 3
23981530 10.1016/j.ejmech.2013.07.042 Transient receptor potential cation channel subfamily V member 1 3
24321344 10.1016/j.bmcl.2013.10.064 Transient receptor potential cation channel subfamily V member 1 3
15026052 10.1016/j.bmcl.2004.01.041 Vanilloid receptor 1
18027904 10.1021/jm070678q Fatty-acid amide hydrolase 1 1
19951840 10.1016/j.bmcl.2009.11.035 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine