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Compound Detail

CHEMBL51010

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CSc1nccn1[C@@H]1[C@@H](c2cccc3c2CCO3)C1(C)C

Basic Information

ChEMBL ID CHEMBL51010
Phase Preclinical
Structure Type MOL
InChI Key FFKCWNRIRDZDSA-HUUCEWRRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.90
ALogP
4
HBA
0
HBD
27.1
PSA (Ų)
0.80
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 C17H20N2OS
MW 300.43
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
14684323 10.1016/j.bmcl.2003.09.066 Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine