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Compound Detail

CHEMBL563226

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COc1cc2c(c(OC)c1OC)CC(Sc1nc3ccccc3s1)/C2=N/N=C(N)N.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563226
Phase Preclinical
Structure Type MOL
InChI Key SYGNWLIYQZJYLL-RSOFWHLMSA-N
Parent Compound CHEMBL1197226
Active Moiety CHEMBL1197226
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
3.02
ALogP
8
HBA
2
HBD
117.3
PSA (Ų)
0.34
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 C20H22ClN5O3S2
MW 480.02
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2577
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 1.98 nM 8.7 Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swellin... 19482383

Literature References

PubMed DOI Target Context # Activities
19482383 10.1016/j.ejmech.2009.04.036 Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine