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Compound Detail

CHEMBL39337

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Brc1cccc(Nc2ncnc3cc4[nH]ncc4cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39337
Phase Preclinical
Structure Type MOL
InChI Key ORCWMSOZENFEDR-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

340.2
MW (Da)
4.01
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10BrN5
MW 340.18
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.72

Activity Summary

IC50 7 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.36 8.8857 0.4 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.44 nM 9.36 Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolym... 9154973
Epidermal growth factor receptor IC50 = 0.44 nM 9.36 Inhibition of Epidermal growth factor receptor from human A431 carcinoma cell me... 9154973
Epidermal growth factor receptor IC50 = 0.44 nM 9.36 Concentration needed to inhibit the phosphorylation of a 14-residue fragment of ... 10639288
Epidermal growth factor receptor IC50 = 0.44 nM 9.36 Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from ... 8632415
Epidermal growth factor receptor IC50 = 0.4365 nM 9.36 Inhibition of human recombinant EGFR 19170633
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Inhibition of autophosphorylation of epidermal growth factor receptor prepared f... 9154973
Epidermal growth factor receptor IC50 = 19.95 nM 7.7 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836

Literature References

PubMed DOI Target Context # Activities
9154973 10.1021/jm960789h Epidermal growth factor receptor 3
10639288 10.1021/jm9903949 Epidermal growth factor receptor 1
8632415 10.1021/jm950692f Epidermal growth factor receptor 1
19170633 10.1021/jm800829v Epidermal growth factor receptor 1
17689836 10.1016/j.ejmech.2007.06.006 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine