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

CHEMBL4537790

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
Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=N/C2=O)Nc2ccc(CN3CCN(C)CC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4537790
Phase Preclinical
Structure Type MOL
InChI Key AIQBYZOTCIQTGW-HXUWFJFHSA-N
6
Targets
24
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

542.7
MW (Da)
3.77
ALogP
9
HBA
1
HBD
91.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38N8O2
MW 542.69
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.11

Activity Summary

IC50 24 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 10.7 9.435 0.0 4
Unchecked
CHEMBL612545
 IC50 9.7 9.285 0.2 4
PC-9
CHEMBL614102
 IC50 8.89 8.89 1.3 1
BaF3
CHEMBL614524
 IC50 8.64 7.4638 2.3 13
Epidermal growth factor receptor
CHEMBL3608
 IC50 6.72 6.72 190.0 1
A-431
CHEMBL614069
 IC50 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 7.5 - Homo sapiens
Fu 1.2 - Mus musculus
Vd 4.2 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.02 nM 10.7 Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compoun... 36384036
Unchecked IC50 = 0.2 nM 9.7 Inhibition of EGFR del19/T790M/C797S triple mutant in mouse BAF3 cells assessed ... 31689114
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 = 0.6 nM 9.22 Inhibition of phosphorylated EGFR del19/T790M/C797S triple mutant (unknown origi... 31689114
Unchecked IC50 = 0.6 nM 9.22 Inhibition of p-EGFR Del19/T790M/C797S triple mutant in mouse BaF3 cells 34323489
Unchecked IC50 = 0.6 nM 9.22 Inhibition of EGFR Del19/T790M/C797S triple mutant in mouse BaF3 cells assessed ... 39143914
Unchecked IC50 = 1.0 nM 9.0 Inhibition of EGFR del19 mutant in mouse BAF3 cells incubated for 72 hrs by Cell... 31689114
PC-9 IC50 = 1.3 nM 8.89 Antiproliferative activity against human PC9 cells harboring EGFR del19/T790M/C7... 31689114
BaF3 IC50 = 2.3 nM 8.64 Antiproliferative activity against mouse BaF3 cells expressing De119/C797S asses... 36384036
BaF3 IC50 = 2.8 nM 8.55 Antiproliferative activity against mouse BaF3 cells expressing De119/T790M asses... 36384036
BaF3 IC50 = 2.8 nM 8.55 Antiproliferative activity against mouse BaF3 cells expressing De119/T790M/C797S... 36384036
BaF3 IC50 = 3.4 nM 8.47 Antiproliferative activity against mouse BaF3 cells expressing L858R/T790M/C797S... 36384036
Epidermal growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 m... 36384036
BaF3 IC50 = 6.5 nM 8.19 Antiproliferative activity against mouse BaF3 cells expressing Del19 assessed as... 36384036
BaF3 IC50 = 8.8 nM 8.06 Antiproliferative activity against mouse BaF3 cells expressing L858R/T790M asses... 36384036
BaF3 IC50 = 11.1 nM 7.96 Antiproliferative activity against mouse BaF3 cells expressing L858R/C797S asses... 36384036
BaF3 IC50 = 13.1 nM 7.88 Antiproliferative activity against mouse BaF3 cells expressing L858R assessed as... 36384036
BaF3 IC50 = 76.4 nM 7.12 Antiproliferative activity against mouse BaF3 cells expressing EGFR WT assessed ... 36384036
Epidermal growth factor receptor IC50 = 190.0 nM 6.72 Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell p... 31689114
A-431 IC50 = 200.0 nM 6.7 Antiproliferative activity against human A431 cells harboring EGFR wild type inc... 31689114

Literature References

PubMed DOI Target Context # Activities
36384036 10.1021/acs.jmedchem.2c01041 BaF3 12
36384036 10.1021/acs.jmedchem.2c01041 Epidermal growth factor receptor 7
31689114 10.1021/acs.jmedchem.9b01169 Unchecked 5
31689114 10.1021/acs.jmedchem.9b01169 ADMET 5
31689114 10.1021/acs.jmedchem.9b01169 Mus musculus 3
31689114 10.1021/acs.jmedchem.9b01169 Epidermal growth factor receptor 2
31689114 10.1021/acs.jmedchem.9b01169 PC-9 2
31689114 10.1021/acs.jmedchem.9b01169 No relevant target 2
31689114 10.1021/acs.jmedchem.9b01169 A-431 1
31689114 10.1021/acs.jmedchem.9b01169 BaF3 1
34323489 10.1021/acs.jmedchem.1c00876 Unchecked 1
39143914 10.1021/acs.jmedchem.4c00361 Unchecked 1

Data from ChEMBL 36 via Core Engine