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Compound Detail

CHEMBL3976345

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O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3976345
Phase Preclinical
Structure Type MOL
InChI Key DYNNACXRJIVDFN-YKLCXBGOSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

1147.5
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C58H82N8O12S2
MW 1147.47

Activity Summary

IC50 8 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 3
CHEMBL3273
 IC50 8.35 8.075 4.5 4
Sodium/hydrogen exchanger 3
CHEMBL3879842
 IC50 8.35 7.825 4.5 2
Unchecked
CHEMBL612545
 IC50 8.35 7.825 4.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 3 IC50 = 4.467 nM 8.35 Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ depend... -
Sodium/hydrogen exchanger 3 IC50 = 4.467 nM 8.35 Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ depe... -
Unchecked IC50 = 4.47 nM 8.35 Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... -
Sodium/hydrogen exchanger 3 IC50 = 4.47 nM 8.35 Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... -
Sodium/hydrogen exchanger 3 IC50 = 15.85 nM 7.8 Inhibition of human NHE3-mediated sodium-dependant hydrogen ion antiport in Opos... -
Sodium/hydrogen exchanger 3 IC50 = 15.8 nM 7.8 Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... -
Sodium/hydrogen exchanger 3 IC50 = 50.12 nM 7.3 Inhibition of rat NHE3-mediated sodium-dependant hydrogen ion antiport in Opossu... -
Unchecked IC50 = 50.1 nM 7.3 Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... -

Data from ChEMBL 36 via Core Engine