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Compound Detail

CHEMBL2170614

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CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2S(C)(=O)=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170614
Phase Preclinical
Structure Type MOL
InChI Key NIPIPCPRDLMPNU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
0.44
ALogP
5
HBA
3
HBD
133.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N4O4S
MW 366.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 7.66 7.19 22.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 22.0 nM 7.66 Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change afte... 22803959
Sodium/hydrogen exchanger 1 IC50 = 189.0 nM 6.72 Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propio... 22803959

Literature References

PubMed DOI Target Context # Activities
22803959 10.1021/jm300601d Sodium/hydrogen exchanger 1 2

Data from ChEMBL 36 via Core Engine