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Compound Detail

CHEMBL4586530

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COc1ccc2c(Nc3cc(OC)c(OC)c(OC)c3)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586530
Phase Preclinical
Structure Type MOL
InChI Key GRKVQPWSPUXGKV-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.01
ALogP
6
HBA
1
HBD
61.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O4
MW 340.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.59

Activity Summary

Kd 5 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-G-associated kinase
CHEMBL4355
 Kd 7.77 7.615 17.0 2
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 Kd 6.7 6.7 200.0 1
Serine/threonine-protein kinase NLK
CHEMBL5364
 Kd 6.16 6.16 700.0 1
Atypical kinase COQ8A, mitochondrial
CHEMBL5550
 Kd 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-G-associated kinase Kd = 17.0 nM 7.77 Binding affinity to biotinylated human GAK (13 to 338 residues) expressed in Esc... 30768268
Cyclin-G-associated kinase Kd = 35.0 nM 7.46 Binding affinity to human wild type partial length GAK (G13 to Y338 residues) ex... 31129055
Receptor-interacting serine/threonine-protein kinase 2 Kd = 200.0 nM 6.7 Binding affinity to biotinylated human RIPK2 (1 to 310 residues) expressed in Es... 30768268
Serine/threonine-protein kinase NLK Kd = 700.0 nM 6.16 Binding affinity to biotinylated full length human NLK expressed in Escherichia ... 30768268
Atypical kinase COQ8A, mitochondrial Kd = 1200.0 nM 5.92 Binding affinity to biotinylated full length human ADCK3 expressed in Escherichi... 30768268

Literature References

PubMed DOI Target Context # Activities
30768268 10.1021/acs.jmedchem.8b01213 Serine/threonine-protein kinase NLK 1
30768268 10.1021/acs.jmedchem.8b01213 Cyclin-G-associated kinase 1
30768268 10.1021/acs.jmedchem.8b01213 Receptor-interacting serine/threonine-protein kinase 2 1
30768268 10.1021/acs.jmedchem.8b01213 Atypical kinase COQ8A, mitochondrial 1
31129055 10.1016/j.bmcl.2019.05.025 Cyclin-G-associated kinase 1
31129055 10.1016/j.bmcl.2019.05.025 RAF proto-oncogene serine/threonine-protein kinase 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