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Compound Detail

CHEMBL3986031

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COCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3986031
Phase Preclinical
Structure Type MOL
InChI Key DDPNCQXMOMKSOR-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
3.50
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22Cl2N2O3S
MW 429.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 3
CHEMBL3879842
 IC50 6.7 6.7 199.5 3
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 1
Sodium/hydrogen exchanger 3
CHEMBL3273
 IC50 6.5 6.5 316.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 3 IC50 = 199.53 nM 6.7 Inhibition of rat NHE3-mediated sodium-dependant hydrogen ion antiport in Opossu... -
Sodium/hydrogen exchanger 3 IC50 = 199.53 nM 6.7 Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ depend... -
Sodium/hydrogen exchanger 3 IC50 = 199.53 nM 6.7 Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction i... 35859876
Unchecked IC50 = 200.0 nM 6.7 Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... -
Sodium/hydrogen exchanger 3 IC50 = 316.23 nM 6.5 Inhibition of human NHE3-mediated sodium-dependant hydrogen ion antiport in Opos... -
Sodium/hydrogen exchanger 3 IC50 = 316.23 nM 6.5 Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ depe... -
Sodium/hydrogen exchanger 3 IC50 = 316.23 nM 6.5 Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction... 35859876
Sodium/hydrogen exchanger 3 IC50 = 316.0 nM 6.5 Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... -

Literature References

PubMed DOI Target Context # Activities
35859876 10.1021/acsmedchemlett.2c00037 Sodium/hydrogen exchanger 3 2

Data from ChEMBL 36 via Core Engine