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Compound Detail

CHEMBL1092250

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C#Cc1cccc(Nc2ccnc3cc(OC)c(OC)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1092250
Phase Preclinical
Structure Type MOL
InChI Key WMAOMQUWVSXRPR-UHFFFAOYSA-N
5
Targets
16
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.98
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O2
MW 304.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.12

Activity Summary

IC50 12 meas. best 8.4
EC50 2 meas. best 5.12
Kd 2 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Kd 9.57 9.57 0.3 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.4 7.33 4.0 4
Cyclin-G-associated kinase
CHEMBL4355
 Kd 8.12 8.12 7.6 1
Cyclin-G-associated kinase
CHEMBL4355
 IC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 5.68 4.9486 2100.0 7
Venezuelan equine encephalitis virus
CHEMBL613726
 EC50 5.12 5.12 7500.0 1
dengue virus type 2
CHEMBL613966
 EC50 5.07 5.07 8600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Kd = 0.27 nM 9.57 Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues)... 30973735
Epidermal growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of EGFR Leu858Arg mutant by HTRF assay 20222733
Cyclin-G-associated kinase Kd = 7.6 nM 8.12 Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) ex... 30973735
Epidermal growth factor receptor IC50 = 19.0 nM 7.72 Inhibition of wild type EGFR by HTRF assay 20222733
Epidermal growth factor receptor IC50 = 42.0 nM 7.38 Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated E... 30973735
Cyclin-G-associated kinase IC50 = 500.0 nM 6.3 Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK exp... 30973735
Epidermal growth factor receptor IC50 = 1500.0 nM 5.82 Inhibition of EGFR Leu858Arg and Thr790Met mutant by HTRF assay 20222733
Unchecked IC50 = 2100.0 nM 5.68 Antiproliferative activity against human UCH1 cells measured after 72 hrs by ala... 30973735
Venezuelan equine encephalitis virus EC50 = 7500.0 nM 5.12 Antiviral activity against Venezuelan equine encephalitis virus TC-83 strain inf... 34624490
Unchecked IC50 = 7700.0 nM 5.11 Cytotoxicity against human WS1 cells measured after 72 hrs by alamar blue assay 30973735
dengue virus type 2 EC50 = 8600.0 nM 5.07 Antiviral activity against DENV2 New Guinea C strain infected in human Huh7 cell... 34624490
Unchecked IC50 = 13000.0 nM 4.89 Antiproliferative activity against human CH22 cells measured after 72 hrs by ala... 30973735
Unchecked IC50 = 13000.0 nM 4.89 Antiproliferative activity against human UCH14 cells measured after 72 hrs by al... 30973735
Unchecked IC50 = 14000.0 nM 4.85 Antiproliferative activity against human UMCHOR1 cells measured after 72 hrs by ... 30973735
Unchecked IC50 = 20000.0 nM 4.7 Antiproliferative activity against human UCH7 cells measured after 72 hrs by ala... 30973735
Unchecked IC50 = 30000.0 nM 4.52 Antiproliferative activity against human UCH12 cells measured after 72 hrs by al... 30973735

Literature References

PubMed DOI Target Context # Activities
30973735 10.1021/acs.jmedchem.9b00350 Unchecked 10
20222733 10.1021/jm901877j ADMET 8
30973735 10.1021/acs.jmedchem.9b00350 Epidermal growth factor receptor 6
31378571 10.1016/j.bmcl.2019.07.012 Mycobacterium tuberculosis 5
20222733 10.1021/jm901877j Epidermal growth factor receptor 3
30973735 10.1021/acs.jmedchem.9b00350 Cyclin-G-associated kinase 3
31378571 10.1016/j.bmcl.2019.07.012 Unchecked 1
30973735 10.1021/acs.jmedchem.9b00350 Receptor-interacting serine/threonine-protein kinase 2 1
30973735 10.1021/acs.jmedchem.9b00350 Serine/threonine-protein kinase Nek1 1
30973735 10.1021/acs.jmedchem.9b00350 STE20-related kinase adapter protein alpha 1
34624490 10.1016/j.bmcl.2021.128407 dengue virus type 2 1
34624490 10.1016/j.bmcl.2021.128407 Huh-7 1
34624490 10.1016/j.bmcl.2021.128407 Venezuelan equine encephalitis virus 1
34624490 10.1016/j.bmcl.2021.128407 U-87 MG 1

Data from ChEMBL 36 via Core Engine