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Compound Detail

CHEMBL568933

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O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568933
Phase Preclinical
Structure Type MOL
InChI Key KRMWCISIWFTDOJ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
8
PK Parameters
13
Publications
0
Known Names

Molecular Properties

337.8
MW (Da)
2.90
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16ClN3O2S
MW 337.83
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.35

Activity Summary

IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 8.7 7.82 2.0 3
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 54.05 ng.hr.mL-1 Rattus norvegicus
CL 38.92 mL.min-1.kg-1 Rattus norvegicus
CL 36.67 mL.min-1.kg-1 Rattus norvegicus
CL 36.67 mL.min-1.kg-1 Mus musculus
F 2.0 % Rattus norvegicus
F 2.0 % Rattus norvegicus
F 2.0 % Mus musculus
T1/2 0.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 2.0 nM 8.7 Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abe... 19879755
Gamma-secretase IC50 = 2.0 nM 8.7 Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in ... 21885276
Unchecked IC50 = 4.0 nM 8.4 Inhibition of gamma-secretase 20206516
Gamma-secretase IC50 = 879.0 nM 6.06 Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells a... 21885276

Literature References

PubMed DOI Target Context # Activities
19879755 10.1016/j.bmcl.2009.10.060 Rattus norvegicus 4
21885276 10.1016/j.bmcl.2011.08.008 Gamma-secretase 4
21885276 10.1016/j.bmcl.2011.08.008 Mus musculus 3
19879755 10.1016/j.bmcl.2009.10.060 ADMET 2
19879755 10.1016/j.bmcl.2009.10.060 Liver microsomes 2
20206516 10.1016/j.bmcl.2010.02.050 Rattus norvegicus 2
19879755 10.1016/j.bmcl.2009.10.060 Gamma-secretase 1
20206516 10.1016/j.bmcl.2010.02.050 Unchecked 1
20206516 10.1016/j.bmcl.2010.02.050 Plasma 1
20206516 10.1016/j.bmcl.2010.02.050 Cerebral cortex 1
20206516 10.1016/j.bmcl.2010.02.050 Mus musculus 1
21885276 10.1016/j.bmcl.2011.08.008 Liver microsomes 1
21885276 10.1016/j.bmcl.2011.08.008 Liver 1

Data from ChEMBL 36 via Core Engine