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Compound Detail

CHEMBL2324200

Tetra-iodophenolphthalein
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O=C1OC(c2cc(I)c(O)c(I)c2)(c2c(I)cc(O)cc2I)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324200
Name Tetra-iodophenolphthalein
Phase Preclinical
Structure Type MOL
InChI Key FSEVMRBUPGTANR-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

821.9
MW (Da)
5.98
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H10I4O4
MW 821.91
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.40

Activity Summary

IC50 11 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V2 receptor
CHEMBL1790
 IC50 6.4 5.3625 398.1 4
C-C chemokine receptor type 4
CHEMBL2414
 IC50 5.8 5.332 1600.0 5
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 5.7 5.68 1995.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V2 receptor IC50 = 400.0 nM 6.4 Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells... 23437772
Vasopressin V2 receptor IC50 = 398.11 nM 6.4 Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells... 23437772
C-C chemokine receptor type 4 IC50 = 1600.0 nM 5.8 Inverse agonist activity at CCR4 in human HTLA cells assessed as depression of b... 23437772
C-X-C chemokine receptor type 1 IC50 = 1995.26 nM 5.7 Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 ... 23437772
C-X-C chemokine receptor type 1 IC50 = 2200.0 nM 5.66 Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 ... 23437772
C-C chemokine receptor type 4 IC50 = 3500.0 nM 5.46 Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 min... 23437772
C-C chemokine receptor type 4 IC50 = 3981.07 nM 5.4 Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 min... 23437772
C-C chemokine receptor type 4 IC50 = 9900.0 nM 5.0 Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 min... 23437772
C-C chemokine receptor type 4 IC50 = 10000.0 nM 5.0 Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 min... 23437772
Vasopressin V2 receptor IC50 = 45000.0 nM 4.35 Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells... 23437772
Vasopressin V2 receptor IC50 = 50118.72 nM 4.3 Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells... 23437772

Literature References

PubMed DOI Target Context # Activities
23437772 10.1021/jm301749y Vasopressin V2 receptor 7
23437772 10.1021/jm301749y C-C chemokine receptor type 4 6
23437772 10.1021/jm301749y C-X-C chemokine receptor type 1 5
23437772 10.1021/jm301749y Unchecked 2

Data from ChEMBL 36 via Core Engine