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Compound Detail

CHEMBL3613709

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COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613709
Phase Preclinical
Structure Type MOL
InChI Key GRXCLNMCJWKTAT-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
7
PK Parameters
19
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
2.90
ALogP
7
HBA
1
HBD
106.4
PSA (Ų)
0.57
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 C23H25N5O4S
MW 467.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.46

Activity Summary

IC50 9 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase
CHEMBL2375206
 IC50 7.04 6.855 92.0 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.4 5.4 4000.0 1
Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2375207
 IC50 4.83 4.83 14791.1 2
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2321630
 IC50 4.7 4.7 19800.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 27000.0 ng.hr.mL-1 Mus musculus
CL 22.0 mL.min-1.g-1 Homo sapiens
CL 1.4 mL.min-1.kg-1 Mus musculus
Cmax 19890.92 nM Mus musculus
F 74.0 % Mus musculus
T1/2 1.4 hr Mus musculus
Vd 0.17 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase IC50 = 92.0 nM 7.04 Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]... 26258602
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase IC50 = 100.0 nM 7.0 Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]... 26258602
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase IC50 = 205.0 nM 6.69 Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorp... 26258602
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase IC50 = 204.17 nM 6.69 Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorp... 26258602
Peroxisome proliferator-activated receptor gamma IC50 = 4000.0 nM 5.4 Inhibition of PPARgamma (unknown origin) 26258602
Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 14900.0 nM 4.83 Inhibition of MGAT1 (unknown origin) assessed as effect on incorporation of [1-1... 26258602
Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 14791.08 nM 4.83 Inhibition of MGAT1 (unknown origin) assessed as effect on incorporation of [1-1... 26258602
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 19800.0 nM 4.7 Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-1... 26258602
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 19952.62 nM 4.7 Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-1... 26258602

Literature References

PubMed DOI Target Context # Activities
26258602 10.1021/acs.jmedchem.5b01008 Mus musculus 10
26258602 10.1021/acs.jmedchem.5b01008 Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase 4
26258602 10.1021/acs.jmedchem.5b01008 Unchecked 4
26258602 10.1021/acs.jmedchem.5b01008 Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 2
26258602 10.1021/acs.jmedchem.5b01008 Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 2
26258602 10.1021/acs.jmedchem.5b01008 ADMET 2
26258602 10.1021/acs.jmedchem.5b01008 Peroxisome proliferator-activated receptor gamma 1
26258602 10.1021/acs.jmedchem.5b01008 HepG2 1
26258602 10.1021/acs.jmedchem.5b01008 Salmonella typhimurium 1
26258602 10.1021/acs.jmedchem.5b01008 Cytochrome P450 3A4 1
26258602 10.1021/acs.jmedchem.5b01008 Cytochrome P450 2D6 1
26258602 10.1021/acs.jmedchem.5b01008 Cytochrome P450 2C9 1
26258602 10.1021/acs.jmedchem.5b01008 Cytochrome P450 2C8 1
26258602 10.1021/acs.jmedchem.5b01008 Cytochrome P450 1A2 1
26258602 10.1021/acs.jmedchem.5b01008 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26258602 10.1021/acs.jmedchem.5b01008 Liver microsome 1
26258602 10.1021/acs.jmedchem.5b01008 No relevant target 1
26258602 10.1021/acs.jmedchem.5b01008 Diacylglycerol O-acyltransferase 2 1
26258602 10.1021/acs.jmedchem.5b01008 Diacylglycerol O-acyltransferase 1 1

Data from ChEMBL 36 via Core Engine