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Compound Detail

CHEMBL3425867

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COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)ccc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3425867
Phase Preclinical
Structure Type MOL
InChI Key AAUCXXCMBFZYRT-UHFFFAOYSA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
2.79
ALogP
7
HBA
1
HBD
73.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O2S
MW 342.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.13

Activity Summary

EC50 6 meas. best 5.73
Kd 4 meas. best 8.35
IC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 8.35 8.35 4.5 1
Cyclin-G-associated kinase
CHEMBL4355
 Kd 8.05 8.05 8.9 3
Cyclin-G-associated kinase
CHEMBL4355
 IC50 7.29 7.29 51.0 1
dengue virus type 2
CHEMBL613966
 EC50 5.73 5.73 1844.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.69 5.615 2050.0 4
Ebolavirus
CHEMBL4434621
 EC50 4.93 4.93 11860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mast/stem cell growth factor receptor Kit Kd = 4.5 nM 8.35 Inhibition of wild-type human partial length KIT (I571 to D952 residues) express... 29953812
Cyclin-G-associated kinase Kd = 8.9 nM 8.05 Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia... 25822739
Cyclin-G-associated kinase Kd = 8.9 nM 8.05 Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 usin... 29953812
Cyclin-G-associated kinase Kd = 8.9 nM 8.05 Binding affinity to GAK (unknown origin) assessed as dissociation constant 33970631
Cyclin-G-associated kinase IC50 = 51.0 nM 7.29 Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by L... 33497888
dengue virus type 2 EC50 = 1844.0 nM 5.73 Antiviral activity against DENV2 New Guinea C infected in human HuH7 cells after... 29953812
Hepatitis C virus EC50 = 2050.0 nM 5.69 Antiviral activity against Hepatitis C virus H77 pseudoparticle assessed as inhi... 25822739
Hepatitis C virus EC50 = 2430.0 nM 5.61 Antiviral activity against Hepatitis C virus J6/JFH electroporated in human Huh7... 25822739
Hepatitis C virus EC50 = 2470.0 nM 5.61 Antiviral activity against Hepatitis C virus J6/JFH infected in human Huh7.5 cel... 25822739
Hepatitis C virus EC50 = 2810.0 nM 5.55 Antiviral activity against Hepatitis C virus J6/JFH infected in human Huh7.5 cel... 25822739
Ebolavirus EC50 = 11860.0 nM 4.93 Antiviral activity against Ebolavirus infected in human HuH7 cells after 48 hrs ... 29953812

Literature References

PubMed DOI Target Context # Activities
25822739 10.1021/jm501759m Hepatitis C virus 7
25822739 10.1021/jm501759m Cyclin-G-associated kinase 5
29953812 10.1021/acs.jmedchem.8b00613 ADMET 3
25822739 10.1021/jm501759m ADMET 2
29953812 10.1021/acs.jmedchem.8b00613 Huh-7 2
29953812 10.1021/acs.jmedchem.8b00613 Ebolavirus 2
29953812 10.1021/acs.jmedchem.8b00613 dengue virus type 2 2
29953812 10.1021/acs.jmedchem.8b00613 Cyclin-G-associated kinase 1
29953812 10.1021/acs.jmedchem.8b00613 Unchecked 1
29953812 10.1021/acs.jmedchem.8b00613 No relevant target 1
29953812 10.1021/acs.jmedchem.8b00613 Mast/stem cell growth factor receptor Kit 1
33497888 10.1016/j.ejmech.2021.113158 Cyclin-G-associated kinase 1
33970631 10.1021/acs.jmedchem.1c00302 Cyclin-G-associated kinase 1

Data from ChEMBL 36 via Core Engine