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Compound Detail

CHEMBL255682

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C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255682
Phase Preclinical
Structure Type MOL
InChI Key DWJXYEABWRJFSP-XOBRGWDASA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.21
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.66
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 C23H26F2N2O4
MW 432.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

IC50 8 meas. best 8.2
EC50 1 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 8.2 7.1467 6.3 3
SNU-475
CHEMBL1075586
 IC50 6.22 6.22 600.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.3 5.3 5000.0 1
Mahlavu
CHEMBL4296473
 IC50 5.3 5.3 5000.0 1
Huh-7
CHEMBL614039
 IC50 5.3 5.3 5000.0 1
Cryptosporidium parvum
CHEMBL612855
 EC50 4.9 4.9 12500.0 1
Unchecked
CHEMBL612545
 IC50 4.47 4.47 34200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 6.3 nM 8.2 Displacement of [3H]IN973 from gamma-secretase in human THP1 cells 17932033
Gamma-secretase IC50 = 115.0 nM 6.94 Inhibition of gamma secretase in human primary neuronal cells assessed as reduct... 27045975
Gamma-secretase IC50 = 500.0 nM 6.3 Inhibition of gamma secretase (unknown origin) mediated Notch signaling by cell ... 27045975
SNU-475 IC50 = 600.0 nM 6.22 Cytotoxicity against human SNU475 cells assessed as growth inhibition after 72 h... 30108693
Hep 3B2 IC50 = 5000.0 nM 5.3 Cytotoxicity against human Hep3B cells assessed as growth inhibition after 72 hr... 30108693
Huh-7 IC50 = 5000.0 nM 5.3 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 30108693
Mahlavu IC50 = 5000.0 nM 5.3 Cytotoxicity against human Mahlavu cells assessed as growth inhibition after 72 ... 30108693
Cryptosporidium parvum EC50 = 12500.0 nM 4.9 Antiparasitic activity against Cryptosporidium parvum assessed as parasitic grow... 37196868
Unchecked IC50 = 34200.0 nM 4.47 Displacement of [3H]L685458 from human SPP expressed in HEK293 cells 17932033

Literature References

PubMed DOI Target Context # Activities
17573346 10.1074/jbc.m700618200 Presenilin-1 12
17573346 10.1074/jbc.m700618200 Unchecked 6
28817274 10.1021/acs.jnatprod.7b00282 MEB5 4
28817274 10.1021/acs.jnatprod.7b00282 Neurogenic locus notch homolog protein 1 4
30108693 10.1039/C6MD00392C Hep 3B2 4
30108693 10.1039/C6MD00392C Huh-7 4
19012391 10.1021/jm801252w Mus musculus 3
30108693 10.1039/C6MD00392C Mahlavu 3
30108693 10.1039/C6MD00392C SNU-475 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
17932033 10.1074/jbc.m707002200 Unchecked 2
30873837 10.1021/acs.jmedchem.8b02007 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27045975 10.1021/acs.jmedchem.5b01516 Gamma-secretase 2
19892551 10.1016/j.bmcl.2009.10.086 Unchecked 2
17932033 10.1074/jbc.m707002200 Gamma-secretase 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
21269825 10.1016/j.bmcl.2010.12.117 Mus musculus 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
19443228 10.1016/j.bmc.2009.04.052 Gamma-secretase 1

Data from ChEMBL 36 via Core Engine