Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5180914

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2ncnc3c2cc1OCCOCCOCCOc1cc(F)c(Cl)cc1N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180914
Phase Preclinical
Structure Type MOL
InChI Key HPMIGMHXZFMMPF-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

449.9
MW (Da)
3.98
ALogP
8
HBA
1
HBD
84.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClFN3O5
MW 449.87
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.77

Activity Summary

IC50 10 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.89 7.96 1.3 3
BaF3
CHEMBL614524
 IC50 8.0 7.0686 10.1 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.3 nM 8.89 Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 m... 36384036
Epidermal growth factor receptor IC50 = 2.8 nM 8.55 Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 m... 36384036
BaF3 IC50 = 10.1 nM 8.0 Antiproliferative activity against mouse BaF3 cells expressing L858R assessed as... 36384036
BaF3 IC50 = 15.3 nM 7.82 Antiproliferative activity against mouse BaF3 cells expressing De119/C797S asses... 36384036
BaF3 IC50 = 17.9 nM 7.75 Antiproliferative activity against mouse BaF3 cells expressing L858R/C797S asses... 36384036
BaF3 IC50 = 17.7 nM 7.75 Antiproliferative activity against mouse BaF3 cells expressing Del19 assessed as... 36384036
BaF3 IC50 = 60.5 nM 7.22 Antiproliferative activity against mouse BaF3 cells expressing EGFR WT assessed ... 36384036
Epidermal growth factor receptor IC50 = 361.1 nM 6.44 Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compoun... 36384036
BaF3 IC50 = 2535.8 nM 5.6 Antiproliferative activity against mouse BaF3 cells expressing Ex20 insertion GV... 36384036
BaF3 IC50 = 4541.6 nM 5.34 Antiproliferative activity against mouse BaF3 cells expressing Ex20 insertion NP... 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 7
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