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Compound Detail

CHEMBL5994572

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O=C(COCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5994572
Phase Preclinical
Structure Type MOL
InChI Key PTIALSJRKNBZIO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

328.2
MW (Da)
-1.78
ALogP
9
HBA
0
HBD
136.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O9
MW 328.23
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.5 6.5 316.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 316.0 nM 6.5 Cell-Based Assay of NHE-3 Activity: Rat NHE-3-mediated Na+-dependent H+ antiport... -

Data from ChEMBL 36 via Core Engine