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

CHEMBL109372

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
COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109372
Phase Preclinical
Structure Type MOL
InChI Key LNWSYCUKHBLOIW-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

357.8
MW (Da)
4.66
ALogP
5
HBA
1
HBD
67.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClFN3O2
MW 357.77
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.63

Activity Summary

IC50 8 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 6.33 6.33 470.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.27 5.85 537.0 3
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)
CHEMBL2111431
 IC50 6.27 6.27 540.0 1
A-431
CHEMBL614069
 IC50 6.16 6.16 700.0 1
SW-620
CHEMBL612262
 IC50 5.64 5.32 2300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 470.0 nM 6.33 Concentration needed to inhibit 50% growth of human SKBr3 (breast carcinoma) cel... 10966743
Epidermal growth factor receptor and ErbB2 (HER1 and HER2) IC50 = 540.0 nM 6.27 Concentration needed to inhibit the autophosphorylation of the cytoplasmic domai... 10966743
Epidermal growth factor receptor IC50 = 537.03 nM 6.27 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
A-431 IC50 = 700.0 nM 6.16 Concentration needed to inhibit 50% growth of the human A431 (epidermoid carcino... 10966743
Epidermal growth factor receptor IC50 = 1030.0 nM 5.99 Inhibition of EGFR overexpressing A431 cell proliferation 11814812
SW-620 IC50 = 2300.0 nM 5.64 Concentration needed to inhibit 50% growth of human SW620 (colon carcinoma) cell... 10966743
Epidermal growth factor receptor IC50 = 5170.0 nM 5.29 Inhibition of epidermal growth factor receptor (EGFR) 11814812
SW-620 IC50 = 9890.0 nM 5.0 Inhibition of SW620 cell proliferation 11814812

Literature References

PubMed DOI Target Context # Activities
11814812 10.1016/s0960-894x(01)00776-4 Epidermal growth factor receptor 2
10966743 10.1021/jm000206a Epidermal growth factor receptor and ErbB2 (HER1 and HER2) 1
10966743 10.1021/jm000206a A-431 1
10966743 10.1021/jm000206a SK-BR-3 1
10966743 10.1021/jm000206a SW-620 1
11814812 10.1016/s0960-894x(01)00776-4 SW-620 1
17689836 10.1016/j.ejmech.2007.06.006 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine