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Compound Detail

CHEMBL99889

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O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99889
Phase Preclinical
Structure Type MOL
InChI Key YDCGVASFVACWKF-NRFANRHFSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
3.28
ALogP
3
HBA
3
HBD
85.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClFN3O3
MW 443.91
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

IC50 9 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen phosphorylase, liver form
CHEMBL2568
 IC50 6.69 6.0975 205.0 4
Glycogen phosphorylase, muscle form
CHEMBL3526
 IC50 6.3 6.3 500.0 1
Hepatocyte
CHEMBL613362
 IC50 5.77 5.77 1700.0 2
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1
Lanosterol 14-alpha demethylase
CHEMBL3849
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen phosphorylase, liver form IC50 = 205.0 nM 6.69 In vitro inhibitory activity against recombinant human liver glycogen phosphoryl... 9685232
Glycogen phosphorylase, muscle form IC50 = 500.0 nM 6.3 Inhibition of Rabbit muscle glycogen phosphorylase B. 15214781
Glycogen phosphorylase, liver form IC50 = 920.0 nM 6.04 Inhibition of human liver glycogen phosphorylase a 18434170
Glycogen phosphorylase, liver form IC50 = 920.0 nM 6.04 Inhibition of active form of human liver glycogen phosphorylase 18952447
Hepatocyte IC50 = 1700.0 nM 5.77 Inhibition of glucagon-induced glycogenolysis in Sprague-Dawley rat hepatocytes 18434170
Hepatocyte IC50 = 1700.0 nM 5.77 Inhibition of glucagon-induced glucose output in cultured rat primary hepatocyte... 18952447
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of forskolin-stimulated glycogenolysis in SK-HEP-1 cells 9685232
Glycogen phosphorylase, liver form IC50 = 2400.0 nM 5.62 In vitro inhibition of pig liver Glycogen phosphorylase A. 15214781
Lanosterol 14-alpha demethylase IC50 = 4000.0 nM 5.4 Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase as... 17194716

Literature References

PubMed DOI Target Context # Activities
9685232 10.1021/jm980264k Mus musculus 9
15214781 10.1021/jm031121n Glycogen phosphorylase, liver form 1
15214781 10.1021/jm031121n Glycogen phosphorylase, muscle form 1
9685232 10.1021/jm980264k Glycogen phosphorylase, liver form 1
9685232 10.1021/jm980264k Unchecked 1
17194716 10.1124/dmd.106.013888 Lanosterol 14-alpha demethylase 1
18434170 10.1016/j.bmc.2008.04.010 Glycogen phosphorylase, liver form 1
18434170 10.1016/j.bmc.2008.04.010 Hepatocyte 1
18434170 10.1016/j.bmc.2008.04.010 Mus musculus 1
18952447 10.1016/j.bmc.2008.10.021 Glycogen phosphorylase, liver form 1
18952447 10.1016/j.bmc.2008.10.021 Hepatocyte 1
18952447 10.1016/j.bmc.2008.10.021 Mus musculus 1

Data from ChEMBL 36 via Core Engine