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Compound Detail

CHEMBL1091250

INDIGOTINDISULFONATE
💊 Approved Drug
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💊 Approved Drug
O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1091250
Name INDIGOTINDISULFONATE
Phase Approved
Structure Type MOL
InChI Key CFZXDJWFRVEWSR-BUHFOSPRSA-N

Known Names

5,5'-indigotindisulfonic acid Blue x Indigo carmine acid Indigotindisulfonate Indigotindisulfonic acid NSC-8646 Saxon blue
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
7
Known Names
1
Indications

Molecular Properties

422.4
MW (Da)
1.31
ALogP
8
HBA
4
HBD
166.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2022
Availability Prescription
Chirality Achiral

Routes of Administration

Parenteral

Flags

Natural Product

Extended Properties

Molecular Formula C16H10N2O8S2
MW 422.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.04

Indications

Brain Neoplasms

Activity Summary

IC50 3 meas. best 6.7
Ki 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN
CHEMBL2146312
 IC50 6.7 6.0 200.0 2
RecQ-like DNA helicase BLM
CHEMBL1293237
 IC50 5.48 5.48 3300.0 1
Unchecked
CHEMBL612545
 Ki 4.38 4.38 42100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN IC50 = 200.0 nM 6.7 Inhibition of recombinant human WRN unwinding activity by immunosorbent-based he... 38521175
RecQ-like DNA helicase BLM IC50 = 3300.0 nM 5.48 Inhibition of BLM (unknown origin) ATPase activity 38521175
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN IC50 = 5000.0 nM 5.3 Inhibition of WRN (unknown origin) ATPase activity 38521175
Unchecked Ki = 42100.0 nM 4.38 Inhibition of Arabidopsis thaliana AHAS 17049866

Literature References

PubMed DOI Target Context # Activities
17049866 10.1016/j.bmc.2006.09.050 Brassica rapa subsp. oleifera 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
38521175 10.1016/j.bmcl.2024.129711 Eukaryotic initiation factor 4A-I 2
38521175 10.1016/j.bmcl.2024.129711 Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN 2
38521175 10.1016/j.bmcl.2024.129711 Unchecked 2
37468498 10.1038/s41467-023-40064-9 Acetylcholinesterase 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent noradrenaline transporter 1
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 1
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 1
37468498 10.1038/s41467-023-40064-9 Amine oxidase [flavin-containing] A 1
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 1
37468498 10.1038/s41467-023-40064-9 Vascular endothelial growth factor receptor 2 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 1
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 1
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 1
20349977 10.1021/jm901718z Autotaxin 1

Data from ChEMBL 36 via Core Engine