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Compound Detail

CHEMBL5961734

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CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCN)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5961734
Phase Preclinical
Structure Type MOL
InChI Key GNEKWLZNTBQTHY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
2.82
ALogP
5
HBA
2
HBD
84.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25Cl2N3O3S
MW 458.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.5 5.5 3162.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3162.0 nM 5.5 Cell-Based Assay of NHE-3 Activity: Rat NHE-3-mediated Na+-dependent H+ antiport... -

Data from ChEMBL 36 via Core Engine