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Compound Detail

CHEMBL3622673

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C#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1

Basic Information

ChEMBL ID CHEMBL3622673
Phase Preclinical
Structure Type MOL
InChI Key IMLBZWHQWRDARS-FMIVXFBMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.73
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O2
MW 455.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.53

Activity Summary

IC50 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL2363049
IC50 8.77 8.77 1.7 1
Epidermal growth factor receptor
CHEMBL203
IC50 8.21 8.21 6.1 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
26310890 10.1016/j.ejmech.2015.08.026 Epidermal growth factor receptor 1
26310890 10.1016/j.ejmech.2015.08.026 NCI-H1975 1

Data from ChEMBL 36 via Core Engine