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Compound Detail

CHEMBL4575895

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COc1cc(Nc2ccnc3cc(C#N)ccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4575895
Phase Preclinical
Structure Type MOL
InChI Key BLWQIEISIMYCHD-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.88
ALogP
6
HBA
1
HBD
76.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O3
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.94

Activity Summary

Kd 5 meas. best 8.01
EC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-G-associated kinase
CHEMBL4355
 Kd 8.01 7.69 9.7 2
Serine/threonine-protein kinase NLK
CHEMBL5364
 Kd 7.55 7.55 28.0 1
Atypical kinase COQ8A, mitochondrial
CHEMBL5550
 Kd 7.18 7.18 66.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 Kd 7.02 7.02 96.0 1
dengue virus type 2
CHEMBL613966
 EC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-G-associated kinase Kd = 9.7 nM 8.01 Binding affinity to biotinylated human GAK (13 to 338 residues) expressed in Esc... 30768268
Serine/threonine-protein kinase NLK Kd = 28.0 nM 7.55 Binding affinity to biotinylated full length human NLK expressed in Escherichia ... 30768268
Cyclin-G-associated kinase Kd = 43.0 nM 7.37 Binding affinity to human wild type partial length GAK (G13 to Y338 residues) ex... 31129055
Atypical kinase COQ8A, mitochondrial Kd = 66.0 nM 7.18 Binding affinity to biotinylated full length human ADCK3 expressed in Escherichi... 30768268
Receptor-interacting serine/threonine-protein kinase 2 Kd = 96.0 nM 7.02 Binding affinity to biotinylated human RIPK2 (1 to 310 residues) expressed in Es... 30768268
dengue virus type 2 EC50 = 3300.0 nM 5.48 Antiviral activity against DENV2 New Guinea C strain infected in Huh7 cells afte... 32631507

Literature References

PubMed DOI Target Context # Activities
30768268 10.1021/acs.jmedchem.8b01213 Cyclin-G-associated kinase 1
30768268 10.1021/acs.jmedchem.8b01213 Serine/threonine-protein kinase NLK 1
30768268 10.1021/acs.jmedchem.8b01213 Atypical kinase COQ8A, mitochondrial 1
30768268 10.1021/acs.jmedchem.8b01213 Receptor-interacting serine/threonine-protein kinase 2 1
31129055 10.1016/j.bmcl.2019.05.025 Cyclin-G-associated kinase 1
31129055 10.1016/j.bmcl.2019.05.025 Unchecked 1
31129055 10.1016/j.bmcl.2019.05.025 Activin receptor type-1 1
31129055 10.1016/j.bmcl.2019.05.025 Bone morphogenetic protein receptor type-1B 1
31129055 10.1016/j.bmcl.2019.05.025 RAF proto-oncogene serine/threonine-protein kinase 1
31129055 10.1016/j.bmcl.2019.05.025 Epidermal growth factor receptor 1
31129055 10.1016/j.bmcl.2019.05.025 Ephrin type-A receptor 1 1
31129055 10.1016/j.bmcl.2019.05.025 Ephrin type-A receptor 8 1
31129055 10.1016/j.bmcl.2019.05.025 Tyrosine-protein kinase Fyn 1
32631507 10.1016/j.bmcl.2020.127284 dengue virus type 2 1
32631507 10.1016/j.bmcl.2020.127284 Huh-7 1

Data from ChEMBL 36 via Core Engine