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Compound Detail

CHEMBL530635

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COc1cc(Nc2ccnc3ccc(C(C)(C)C)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL530635
Phase Preclinical
Structure Type MOL
InChI Key FPWOHBGDJPLADA-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
5.30
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O3
MW 366.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

Kd 5 meas. best 7.6
EC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-G-associated kinase
CHEMBL4355
 Kd 7.6 7.535 25.0 2
Serine/threonine-protein kinase NLK
CHEMBL5364
 Kd 6.46 6.46 350.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 Kd 6.17 6.17 670.0 1
Atypical kinase COQ8A, mitochondrial
CHEMBL5550
 Kd 6.13 6.13 740.0 1
dengue virus type 2
CHEMBL613966
 EC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-G-associated kinase Kd = 25.0 nM 7.6 Binding affinity to biotinylated human GAK (13 to 338 residues) expressed in Esc... 30768268
Cyclin-G-associated kinase Kd = 34.0 nM 7.47 Binding affinity to human wild type partial length GAK (G13 to Y338 residues) ex... 31129055
Serine/threonine-protein kinase NLK Kd = 350.0 nM 6.46 Binding affinity to biotinylated full length human NLK expressed in Escherichia ... 30768268
Receptor-interacting serine/threonine-protein kinase 2 Kd = 670.0 nM 6.17 Binding affinity to biotinylated human RIPK2 (1 to 310 residues) expressed in Es... 30768268
Atypical kinase COQ8A, mitochondrial Kd = 740.0 nM 6.13 Binding affinity to biotinylated full length human ADCK3 expressed in Escherichi... 30768268
dengue virus type 2 EC50 = 7400.0 nM 5.13 Antiviral activity against DENV2 New Guinea C strain infected in Huh7 cells afte... 32631507

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
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 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
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