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Compound Detail

CHEMBL4172550

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COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172550
Phase Preclinical
Structure Type MOL
InChI Key VOFMQYIALBSDFI-TXEJJXNPSA-N
5
Targets
12
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
3.56
ALogP
7
HBA
1
HBD
73.5
PSA (Ų)
0.71
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 C19H22N4O2S
MW 370.48
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.85

Activity Summary

EC50 7 meas. best 6.09
Kd 4 meas. best 7.05
IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-G-associated kinase
CHEMBL4355
 IC50 7.41 7.41 39.4 1
Cyclin-G-associated kinase
CHEMBL4355
 Kd 7.05 7.05 89.0 3
dengue virus type 2
CHEMBL613966
 EC50 6.09 5.942 820.0 5
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 5.89 5.89 1300.0 1
Ebolavirus
CHEMBL4434621
 EC50 5.61 5.61 2436.0 1
Dengue virus
CHEMBL613757
 EC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-G-associated kinase IC50 = 39.4 nM 7.41 Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 r... 31757682
Cyclin-G-associated kinase Kd = 89.0 nM 7.05 Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 usin... 29953812
Cyclin-G-associated kinase Kd = 89.0 nM 7.05 Binding affinity to GAK (unknown origin) assessed as dissociation constant 33539089
Cyclin-G-associated kinase Kd = 89.0 nM 7.05 Binding affinity to GAK (unknown origin) assessed as dissociation constant 33970631
dengue virus type 2 EC50 = 820.0 nM 6.09 Antiviral activity against DENV2 New Guinea C infected in human HuH7 cells after... 29953812
dengue virus type 2 EC50 = 820.0 nM 6.09 Antiviral activity against Dengue virus 2 infected in human HuH7 cells incubated... 31757682
dengue virus type 2 EC50 = 870.0 nM 6.06 Antiviral activity against DENV2 New Guinea C strain infected in Huh7 cells afte... 32631507
dengue virus type 2 EC50 = 960.0 nM 6.02 Antiviral activity against DENV-2 New Guinea C infected in human Huh-7 cells pre... 33497888
Mast/stem cell growth factor receptor Kit Kd = 1300.0 nM 5.89 Inhibition of wild-type human partial length KIT (I571 to D952 residues) express... 29953812
Ebolavirus EC50 = 2436.0 nM 5.61 Antiviral activity against Ebolavirus infected in human HuH7 cells after 48 hrs ... 29953812
Dengue virus EC50 = 3500.0 nM 5.46 Antiviral activity against DENV 33539089
dengue virus type 2 EC50 = 3537.0 nM 5.45 Antiviral activity against DENV2 16881 infected in human MDDC after 72 hrs by pl... 29953812

Literature References

PubMed DOI Target Context # Activities
29953812 10.1021/acs.jmedchem.8b00613 dengue virus type 2 4
29953812 10.1021/acs.jmedchem.8b00613 ADMET 3
29953812 10.1021/acs.jmedchem.8b00613 Unchecked 2
29953812 10.1021/acs.jmedchem.8b00613 Mast/stem cell growth factor receptor Kit 2
29953812 10.1021/acs.jmedchem.8b00613 Ebolavirus 2
29953812 10.1021/acs.jmedchem.8b00613 Huh-7 2
29953812 10.1021/acs.jmedchem.8b00613 Cyclin-G-associated kinase 2
33970631 10.1021/acs.jmedchem.1c00302 Cyclin-G-associated kinase 1
31757682 10.1016/j.bmc.2019.115188 Huh-7 1
31757682 10.1016/j.bmc.2019.115188 dengue virus type 2 1
31757682 10.1016/j.bmc.2019.115188 Cyclin-G-associated kinase 1
29953812 10.1021/acs.jmedchem.8b00613 Chikungunya virus 1
29953812 10.1021/acs.jmedchem.8b00613 Dengue virus 1
29953812 10.1021/acs.jmedchem.8b00613 Tyrosine-protein kinase ABL1 1
29953812 10.1021/acs.jmedchem.8b00613 Aurora kinase C 1
29953812 10.1021/acs.jmedchem.8b00613 Ephrin type-A receptor 7 1
29953812 10.1021/acs.jmedchem.8b00613 Receptor-type tyrosine-protein kinase FLT3 1
29953812 10.1021/acs.jmedchem.8b00613 Dual specificity mitogen-activated protein kinase kinase 5 1
29953812 10.1021/acs.jmedchem.8b00613 Mitogen-activated protein kinase 14 1
29953812 10.1021/acs.jmedchem.8b00613 Platelet-derived growth factor receptor beta 1

Data from ChEMBL 36 via Core Engine