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Compound Detail

CHEMBL3964255

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CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCN)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3964255
Phase Preclinical
Structure Type MOL
InChI Key INYHTNOHKPVFNR-QFIPXVFZSA-N
3
Targets
8
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

546.5
MW (Da)
2.86
ALogP
7
HBA
2
HBD
103.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33Cl2N3O5S
MW 546.52
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 3
CHEMBL3879842
 IC50 7.34 6.9267 45.7 3
Unchecked
CHEMBL612545
 IC50 7.34 7.34 45.7 1
Sodium/hydrogen exchanger 3
CHEMBL3273
 IC50 6.95 6.7875 112.0 4

Pharmacokinetic Data

Parameter Value Units Species
Cmax 54.89 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 3 IC50 = 45.71 nM 7.34 Inhibition of rat NHE3-mediated sodium-dependant hydrogen ion antiport in Opossu... -
Sodium/hydrogen exchanger 3 IC50 = 45.71 nM 7.34 Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ depend... -
Unchecked IC50 = 45.7 nM 7.34 Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... -
Sodium/hydrogen exchanger 3 IC50 = 112.2 nM 6.95 Inhibition of human NHE3-mediated sodium-dependant hydrogen ion antiport in Opos... -
Sodium/hydrogen exchanger 3 IC50 = 112.2 nM 6.95 Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ depe... -
Sodium/hydrogen exchanger 3 IC50 = 112.0 nM 6.95 Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... -
Sodium/hydrogen exchanger 3 IC50 = 501.19 nM 6.3 Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction... 35859876
Sodium/hydrogen exchanger 3 IC50 = 794.33 nM 6.1 Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction i... 35859876

Literature References

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

Data from ChEMBL 36 via Core Engine