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Compound Detail

CHEMBL4439128

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COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439128
Phase Preclinical
Structure Type MOL
InChI Key CJTVDIBZBUWIFC-UHFFFAOYSA-N
4
Targets
18
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.04
ALogP
4
HBA
1
HBD
60.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O2
MW 355.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.72

Activity Summary

EC50 10 meas. best 7.37
IC50 7 meas. best 8.4
Kd 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL3830
 IC50 8.4 8.36 4.0 7
AP2-associated protein kinase 1
CHEMBL3830
 Kd 8.4 8.4 4.0 1
Dengue virus
CHEMBL613757
 EC50 7.37 6.755 43.0 4
dengue virus type 2
CHEMBL613966
 EC50 7.37 6.55 42.8 3
Ebolavirus
CHEMBL4434621
 EC50 5.8 5.8 1590.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 Kd = 4.0 nM 8.4 Binding affinity to AAK1 (unknown origin) assessed as dissociation constant 33970631
AP2-associated protein kinase 1 IC50 = 4.02 nM 8.4 Inhibition of AAK1 (unknown origin) 37423125
AP2-associated protein kinase 1 IC50 = 4.02 nM 8.4 Inhibition of AAK1 (unknown origin) 38377825
AP2-associated protein kinase 1 IC50 = 4.0 nM 8.4 Inhibition of AAK1 (unknown origin) 35171586
AP2-associated protein kinase 1 IC50 = 4.0 nM 8.4 Inhibition of AAK1 (unknown origin) 33539089
AP2-associated protein kinase 1 IC50 = 4.0 nM 8.4 Inhibition of AAK1 (unknown origin) 34270254
AP2-associated protein kinase 1 IC50 = 4.02 nM 8.4 Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic doma... 31136173
AP2-associated protein kinase 1 IC50 = 7.57 nM 8.12 Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in... 38377825
Dengue virus EC50 = 43.0 nM 7.37 Antiviral activity against DENV 33539089
Dengue virus EC50 = 43.0 nM 7.37 Antiviral activity against DENV 38377825
dengue virus type 2 EC50 = 42.8 nM 7.37 Ex vivo antiviral activity against Dengue virus 2 16881 infected in human MDDC a... 31136173
Dengue virus EC50 = 720.0 nM 6.14 Antiviral activity against DENV infected in human Huh-7 cells assessed as reduct... 37423125
Dengue virus EC50 = 720.0 nM 6.14 Antiviral activity against DENV infected in human Huh-7 cells 38377825
dengue virus type 2 EC50 = 720.0 nM 6.14 Antiviral activity against DENV2 New Guinea C strain infected in Huh7 cells afte... 32631507
dengue virus type 2 EC50 = 720.0 nM 6.14 Antiviral activity against Dengue virus 2 New Guinea C infected in human HuH7 ce... 31136173
Ebolavirus EC50 = 1590.0 nM 5.8 Antiviral activity against EBOV 38377825
Ebolavirus EC50 = 1590.0 nM 5.8 Antiviral activity against EBOV 33539089
Ebolavirus EC50 = 1590.0 nM 5.8 Antiviral activity against Ebolavirus Kikwit isolate infected in human HuH7 cell... 31136173

Literature References

PubMed DOI Target Context # Activities
31136173 10.1021/acs.jmedchem.9b00136 dengue virus type 2 5
38377825 10.1016/j.ejmech.2024.116232 SARS-CoV-2 5
38377825 10.1016/j.ejmech.2024.116232 AP2-associated protein kinase 1 3
31136173 10.1021/acs.jmedchem.9b00136 Huh-7 2
31136173 10.1021/acs.jmedchem.9b00136 Ebolavirus 2
31136173 10.1021/acs.jmedchem.9b00136 AP2-associated protein kinase 1 2
38377825 10.1016/j.ejmech.2024.116232 Dengue virus 2
37423125 10.1016/j.ejmech.2023.115621 Dengue virus 1
38377825 10.1016/j.ejmech.2024.116232 Unchecked 1
38377825 10.1016/j.ejmech.2024.116232 HEK293 1
38377825 10.1016/j.ejmech.2024.116232 Ebolavirus 1
38377825 10.1016/j.ejmech.2024.116232 Huh-7 1
35171586 10.1021/acs.jmedchem.1c01966 AP2-associated protein kinase 1 1
33970631 10.1021/acs.jmedchem.1c00302 AP2-associated protein kinase 1 1
33539089 10.1021/acs.jmedchem.0c01467 Dengue virus 1
33539089 10.1021/acs.jmedchem.0c01467 Huh7.5.1 1
33539089 10.1021/acs.jmedchem.0c01467 Ebolavirus 1
33539089 10.1021/acs.jmedchem.0c01467 AP2-associated protein kinase 1 1
34270254 10.1021/acs.jmedchem.1c00472 AP2-associated protein kinase 1 1
32631507 10.1016/j.bmcl.2020.127284 dengue virus type 2 1

Data from ChEMBL 36 via Core Engine