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Compound Detail

CHEMBL3219348

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C=CC(=O)Nc1cccc(N2C(=O)CN(Cc3ccccc3)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3219348
Phase Preclinical
Structure Type MOL
InChI Key HDDRSIIMSWLFOP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

632.7
MW (Da)
4.43
ALogP
9
HBA
2
HBD
123.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H36N8O4
MW 632.73
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.2 7.774 6.3 5
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.06 7.06 87.0 1
NCI-H1975
CHEMBL614348
 IC50 5.59 5.59 2590.0 1
ADMET
CHEMBL612558
 IC50 4.76 4.76 17520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 6.26 nM 8.2 Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based... -
Epidermal growth factor receptor IC50 = 8.4 nM 8.08 Inhibition of EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-ba... -
Epidermal growth factor receptor IC50 = 9.12 nM 8.04 Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-ba... -
Epidermal growth factor receptor IC50 = 32.83 nM 7.48 Inhibition of EGFR kinase L858R/T790M double mutant (unknown origin) after 1.5 h... -
Epidermal growth factor receptor IC50 = 84.25 nM 7.07 Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-ba... -
NON-PROTEIN TARGET IC50 = 87.0 nM 7.06 Cytotoxicity against human HCC827 cells expressing EGFR kinase E746 to A750 dele... -
NCI-H1975 IC50 = 2590.0 nM 5.59 Cytotoxicity against human NCI-H1975 cells expressing EGFR kinase L858R/T790M do... -
ADMET IC50 = 17520.0 nM 4.76 Cytotoxicity against human HL7702 cells expressing wild type EGFR after 72 hrs b... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20078C Epidermal growth factor receptor 5
- 10.1039/C2MD20078C NCI-H1975 1
- 10.1039/C2MD20078C NON-PROTEIN TARGET 1
- 10.1039/C2MD20078C ADMET 1

Data from ChEMBL 36 via Core Engine