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Compound Detail

CHEMBL294310

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Cc1cc(N2CCC(N)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294310
Phase Preclinical
Structure Type MOL
InChI Key WLSKQKWDHBNUSX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
-0.26
ALogP
5
HBA
3
HBD
144.9
PSA (Ų)
0.50
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 C15H23N5O3S
MW 353.45
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger
CHEMBL2096985
 IC50 8.01 8.01 9.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger IC50 = 9.8 nM 8.01 Inhibition of 5-N-(ethyl isopropyl)-amiloride[EIPA]-sensitive Na+ uptake into ac... 9207943

Literature References

PubMed DOI Target Context # Activities
9207943 10.1021/jm960768n Sodium/hydrogen exchanger 1

Data from ChEMBL 36 via Core Engine