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

CHEMBL4203266

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
COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203266
Phase Preclinical
Structure Type MOL
InChI Key GCYIGMXOIWJGBU-UHFFFAOYSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

449.0
MW (Da)
4.96
ALogP
6
HBA
3
HBD
92.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN6O
MW 448.96
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.14

Activity Summary

IC50 15 meas. best 8.77
Ki 1 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 9.12 9.12 0.8 1
SH-SY5Y
CHEMBL614910
 IC50 8.77 8.77 1.7 1
IMR-32
CHEMBL614585
 IC50 8.55 8.55 2.8 1
Unchecked
CHEMBL612545
 IC50 7.13 6.7875 74.4 8
BaF3
CHEMBL614524
 IC50 7.13 7.005 74.4 2
PC-9
CHEMBL614102
 IC50 6.6 6.41 253.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor Ki = 0.75 nM 9.12 Inhibition of ALK (unknown origin) 31419130
SH-SY5Y IC50 = 1.7 nM 8.77 Cytotoxicity against human SH-SY5Y cells 31419130
IMR-32 IC50 = 2.8 nM 8.55 Cytotoxicity against human IMR32 cells 31419130
BaF3 IC50 = 74.4 nM 7.13 Cytotoxicity against mouse BaF3 cells expressing human EGFR C797S/del19 mutant a... 33243531
Unchecked IC50 = 74.4 nM 7.13 Cytotoxicity against mouse Ba/F3 EGFR-Del19/C797S cells assessed as inhibition o... 28287083
Unchecked IC50 = 90.0 nM 7.05 Cytotoxicity against mouse Ba/F3 EGFR-Del19 cells assessed as inhibition of cell... 28287083
BaF3 IC50 = 131.5 nM 6.88 Cytotoxicity against mouse BaF3 cells expressing human EGFR C797S/T790M/del19 mu... 33243531
Unchecked IC50 = 131.5 nM 6.88 Cytotoxicity against mouse Ba/F3 EGFR-Del19/T790M/C797S cells assessed as inhibi... 28287083
Unchecked IC50 = 167.5 nM 6.78 Cytotoxicity against mouse Ba/F3 EGFR-T790M/C797S/L858R cells assessed as inhibi... 28287083
Unchecked IC50 = 175.4 nM 6.76 Cytotoxicity against mouse Ba/F3 EGFR-Del19/T790M cells assessed as inhibition o... 28287083
Unchecked IC50 = 184.5 nM 6.73 Cytotoxicity against mouse Ba/F3 EGFR-T790M/L858R cells assessed as inhibition o... 28287083
PC-9 IC50 = 253.0 nM 6.6 Anticancer activity against human PC-9 cells harboring del19 mutant assessed as ... 28287083
Unchecked IC50 = 287.3 nM 6.54 Cytotoxicity against mouse Ba/F3 EGFR-L858R cells assessed as inhibition of cell... 28287083
Unchecked IC50 = 374.5 nM 6.43 Cytotoxicity against mouse Ba/F3 EGFR-C797S/L858R cells assessed as inhibition o... 28287083
PC-9 IC50 = 378.3 nM 6.42 Anticancer activity against human PC-9 cells harboring T790M/del19 mutant assess... 28287083
PC-9 IC50 = 622.4 nM 6.21 Anticancer activity against human PC-9 cells harboring C797S/T790M/del19 mutant ... 28287083

Literature References

PubMed DOI Target Context # Activities
28287083 10.1038/ncomms14768 Unchecked 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28287083 10.1038/ncomms14768 Epidermal growth factor receptor 4
28287083 10.1038/ncomms14768 PC-9 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33243531 10.1016/j.ejmech.2020.112995 BaF3 2
29136465 10.1021/acs.jmedchem.7b01310 Epidermal growth factor receptor 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
31419130 10.1021/acs.jmedchem.9b00446 ALK tyrosine kinase receptor 1
31419130 10.1021/acs.jmedchem.9b00446 IMR-32 1
31419130 10.1021/acs.jmedchem.9b00446 SH-SY5Y 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine