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Compound Detail

CHEMBL1089001

ENT A
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CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089001
Name ENT A
Phase Preclinical
Structure Type MOL
InChI Key LBUIKNKQOBTCII-BLLLJJGKSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

353.9
MW (Da)
3.54
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20ClN3O2S
MW 353.88
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.30

Activity Summary

IC50 8 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 9.46 8.3938 0.3 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 0.35 nM 9.46 Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assess... 20207136
Gamma-secretase IC50 = 0.37 nM 9.43 Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-... 23713656
Gamma-secretase IC50 = 0.48 nM 9.32 Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assess... 20207136
Gamma-secretase IC50 = 4.7 nM 8.33 Inhibition of partially purified human gamma-secretase-mediated cleavage of notc... 23713656
Gamma-secretase IC50 = 5.0 nM 8.3 Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells afte... 20207136
Gamma-secretase IC50 = 5.8 nM 8.24 Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells afte... 20207136
Gamma-secretase IC50 = 70.0 nM 7.16 Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELIS... 20207136
Gamma-secretase IC50 = 123.0 nM 6.91 Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELIS... 20207136

Literature References

PubMed DOI Target Context # Activities
20207136 10.1016/j.bmcl.2010.02.039 Gamma-secretase 8
20207136 10.1016/j.bmcl.2010.02.039 Liver microsomes 4
23713656 10.1021/jm301741t Liver microsomes 4
23713656 10.1021/jm301741t Liver 4
23713656 10.1021/jm301741t Unchecked 3
23713656 10.1021/jm301741t Gamma-secretase 3
20207136 10.1016/j.bmcl.2010.02.039 Mus musculus 1
20207136 10.1016/j.bmcl.2010.02.039 ADMET 1

Data from ChEMBL 36 via Core Engine