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Compound Detail

CHEMBL452797

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CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452797
Phase Preclinical
Structure Type MOL
InChI Key KBVZDYCSYMTCEV-CYBMUJFWSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

305.8
MW (Da)
2.42
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20ClNO3S
MW 305.83
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.78

Activity Summary

EC50 2 meas. best 6.53
IC50 1 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.53 5.96 294.0 2
Unchecked
CHEMBL612545
 IC50 6.53 6.53 294.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 294.0 nM 6.53 Inhibition of gamma-secretase expressed in CHO cells expressing wild type human ... 18556202
Unchecked IC50 = 294.0 nM 6.53 Inhibition of gamma-secretase expressed in CHO cells expressing human recombinan... 19012391
Unchecked EC50 = 4086.0 nM 5.39 Inhibition of mouse notch expressed in CHO cells assessed as transactivation of ... 18556202

Literature References

PubMed DOI Target Context # Activities
18556202 10.1016/j.bmcl.2008.05.064 Unchecked 3
19012391 10.1021/jm801252w Unchecked 2

Data from ChEMBL 36 via Core Engine