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Compound Detail

CHEMBL5206697

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COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206697
Phase Preclinical
Structure Type MOL
InChI Key FFOVHTBAXFHJMK-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

335.7
MW (Da)
3.59
ALogP
6
HBA
3
HBD
87.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11ClFN3O3
MW 335.72
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.96

Activity Summary

IC50 10 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.94 6.9075 11.5 4
BaF3
CHEMBL614524
 IC50 7.03 6.6167 93.1 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 11.5 nM 7.94 Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 m... 36384036
Epidermal growth factor receptor IC50 = 18.8 nM 7.73 Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 m... 36384036
BaF3 IC50 = 93.1 nM 7.03 Antiproliferative activity against mouse BaF3 cells expressing L858R assessed as... 36384036
BaF3 IC50 = 120.9 nM 6.92 Antiproliferative activity against mouse BaF3 cells expressing Del19 assessed as... 36384036
BaF3 IC50 = 119.6 nM 6.92 Antiproliferative activity against mouse BaF3 cells expressing De119/C797S asses... 36384036
BaF3 IC50 = 141.4 nM 6.85 Antiproliferative activity against mouse BaF3 cells expressing L858R/C797S asses... 36384036
BaF3 IC50 = 205.6 nM 6.69 Antiproliferative activity against mouse BaF3 cells expressing EGFR WT assessed ... 36384036
Epidermal growth factor receptor IC50 = 609.0 nM 6.21 Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compoun... 36384036
Epidermal growth factor receptor IC50 = 1795.3 nM 5.75 Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins... 36384036
BaF3 IC50 = 5184.7 nM 5.29 Antiproliferative activity against mouse BaF3 cells expressing Ex20 insertion GV... 36384036

Literature References

PubMed DOI Target Context # Activities
36384036 10.1021/acs.jmedchem.2c01041 Epidermal growth factor receptor 8
36384036 10.1021/acs.jmedchem.2c01041 BaF3 6
36384036 10.1021/acs.jmedchem.2c01041 Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 4
36384036 10.1021/acs.jmedchem.2c01041 RAC-alpha serine/threonine-protein kinase 4
36384036 10.1021/acs.jmedchem.2c01041 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
36384036 10.1021/acs.jmedchem.2c01041 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
36384036 10.1021/acs.jmedchem.2c01041 Cyclin-G-associated kinase 1
36384036 10.1021/acs.jmedchem.2c01041 BMP-2-inducible protein kinase 1
36384036 10.1021/acs.jmedchem.2c01041 Serine/threonine-protein kinase 17A 1
36384036 10.1021/acs.jmedchem.2c01041 Serine/threonine-protein kinase 17B 1

Data from ChEMBL 36 via Core Engine