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Compound Detail

CHEMBL5206110

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COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccc(Cl)cc1N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206110
Phase Preclinical
Structure Type MOL
InChI Key OPYKRPJXSJBBEP-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

431.9
MW (Da)
3.84
ALogP
8
HBA
1
HBD
84.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O5
MW 431.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.58

Activity Summary

IC50 12 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.52 8.5533 0.3 3
BaF3
CHEMBL614524
 IC50 8.29 7.0233 5.1 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.3 nM 9.52 Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 m... 36384036
Epidermal growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 m... 36384036
BaF3 IC50 = 5.1 nM 8.29 Antiproliferative activity against mouse BaF3 cells expressing L858R assessed as... 36384036
BaF3 IC50 = 6.2 nM 8.21 Antiproliferative activity against mouse BaF3 cells expressing L858R/C797S asses... 36384036
BaF3 IC50 = 6.3 nM 8.2 Antiproliferative activity against mouse BaF3 cells expressing De119/C797S asses... 36384036
BaF3 IC50 = 7.5 nM 8.12 Antiproliferative activity against mouse BaF3 cells expressing Del19 assessed as... 36384036
BaF3 IC50 = 14.6 nM 7.84 Antiproliferative activity against mouse BaF3 cells expressing EGFR WT assessed ... 36384036
Epidermal growth factor receptor IC50 = 102.8 nM 6.99 Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compoun... 36384036
BaF3 IC50 = 896.7 nM 6.05 Antiproliferative activity against mouse BaF3 cells expressing Ex20 insertion GV... 36384036
BaF3 IC50 = 1545.0 nM 5.81 Antiproliferative activity against mouse BaF3 cells expressing Ex20 insertion NP... 36384036
BaF3 IC50 = 3163.1 nM 5.5 Antiproliferative activity against mouse BaF3 cells expressing Ex20 insertion SV... 36384036
BaF3 IC50 = 6474.2 nM 5.19 Antiproliferative activity against mouse BaF3 cells expressing De119/T790M asses... 36384036

Literature References

PubMed DOI Target Context # Activities
36384036 10.1021/acs.jmedchem.2c01041 BaF3 9
36384036 10.1021/acs.jmedchem.2c01041 Epidermal growth factor receptor 8
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

Data from ChEMBL 36 via Core Engine