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Compound Detail

CHEMBL571818

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C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571818
Phase Preclinical
Structure Type MOL
InChI Key OTXHDBQTORDBPA-SNVBAGLBSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

377.8
MW (Da)
4.14
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.73
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 C17H13ClFN3O2S
MW 377.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.55

Activity Summary

IC50 3 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 9.21 8.7567 0.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 0.62 nM 9.21 Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay 19660943
Gamma-secretase IC50 = 0.62 nM 9.21 Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-... 23713656
Gamma-secretase IC50 = 14.0 nM 7.85 Inhibition of partially purified human gamma-secretase-mediated cleavage of notc... 23713656

Literature References

PubMed DOI Target Context # Activities
23713656 10.1021/jm301741t Liver microsomes 4
23713656 10.1021/jm301741t Liver 4
19660943 10.1016/j.bmcl.2009.07.092 ADMET 3
23713656 10.1021/jm301741t Unchecked 3
23713656 10.1021/jm301741t Gamma-secretase 3
19660943 10.1016/j.bmcl.2009.07.092 Liver microsomes 2
19660943 10.1016/j.bmcl.2009.07.092 Mus musculus 2
19660943 10.1016/j.bmcl.2009.07.092 Gamma-secretase 1
19660943 10.1016/j.bmcl.2009.07.092 MDCK 1
19660943 10.1016/j.bmcl.2009.07.092 No relevant target 1

Data from ChEMBL 36 via Core Engine