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Compound Detail

CHEMBL319136

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CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319136
Phase Preclinical
Structure Type MOL
InChI Key HINJNZFCMLSBCI-PKOBYXMFSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
2.61
ALogP
3
HBA
3
HBD
85.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O3
MW 399.88
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

IC50 10 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen phosphorylase, liver form
CHEMBL2568
 IC50 7.09 7.0033 82.0 3
Unchecked
CHEMBL612545
 IC50 7.04 6.6067 92.2 3
Glycogen phosphorylase, liver form
CHEMBL3008
 IC50 6.89 6.89 130.0 1
SK-HEP1
CHEMBL614912
 IC50 5.82 5.82 1500.0 1
Hepatocyte
CHEMBL613362
 IC50 5.5 5.5 3172.5 1
HepG2
CHEMBL395
 IC50 5.48 5.48 3310.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen phosphorylase, liver form IC50 = 82.0 nM 7.09 Inhibition of human recombinant liver glycogen phosphorylase A expressed in bacu... 27624527
Unchecked IC50 = 92.2 nM 7.04 Inhibition of rabbit muscle Glycogen phosphorylase measured phosphate release fr... 32527535
Glycogen phosphorylase, liver form IC50 = 110.0 nM 6.96 In vitro inhibitory activity against recombinant human liver glycogen phosphoryl... 9685232
Glycogen phosphorylase, liver form IC50 = 110.0 nM 6.96 Inhibitory concentration against glycogen phosphorylase 15603973
Unchecked IC50 = 110.0 nM 6.96 Inhibition of recombinant human liver glycogen phosphorylase a expressed in bacu... 32527535
Glycogen phosphorylase, liver form IC50 = 130.0 nM 6.89 Inhibitory concentration against glycogen phosphorylase 15214773
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of forskolin-stimulated glycogenolysis in SK-HEP-1 cells 9685232
SK-HEP1 IC50 = 1500.0 nM 5.82 Inhibitory concentration against human SK-Hep-1 cells (hepatoma cell line) 15603973
Hepatocyte IC50 = 3172.5 nM 5.5 Inhibition of glycogenolysis in rat hepatocytes assessed as GCN-stimulated glyco... 32527535
HepG2 IC50 = 3310.4 nM 5.48 Inhibition of glycogenolysis in human HepG2 cells assessed as GCN-stimulated gly... 32527535

Literature References

PubMed DOI Target Context # Activities
35224498 10.1039/d1md00249j Staphylococcus aureus 7
9685232 10.1021/jm980264k Mus musculus 5
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
15603973 10.1016/j.bmcl.2004.10.048 Mus musculus 2
- 10.6019/CHEMBL3301361 No relevant target 2
- 10.6019/CHEMBL3301361 ADMET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
32527535 10.1016/j.bmcl.2020.127117 Unchecked 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
35224498 10.1039/d1md00249j Escherichia coli 1
35224498 10.1039/d1md00249j Bacillus subtilis 1
32527535 10.1016/j.bmcl.2020.127117 Hepatocyte 1
32527535 10.1016/j.bmcl.2020.127117 HepG2 1
32527535 10.1016/j.bmcl.2020.127117 No relevant target 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
15214773 10.1021/jm040031v Glycogen phosphorylase, liver form 1
27624527 10.1016/j.bmc.2016.08.069 Glycogen phosphorylase, liver form 1
15603973 10.1016/j.bmcl.2004.10.048 SK-HEP1 1
15603973 10.1016/j.bmcl.2004.10.048 Glycogen phosphorylase, liver form 1
9685232 10.1021/jm980264k Unchecked 1

Data from ChEMBL 36 via Core Engine