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Compound Detail

CHEMBL3219127

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C=CC(=O)Nc1cccc(N2C(=O)C3CCCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3219127
Phase Preclinical
Structure Type MOL
InChI Key FNHOMRUJSBDFQG-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

596.7
MW (Da)
3.78
ALogP
9
HBA
2
HBD
123.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36N8O4
MW 596.69
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 8.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.61 7.974 2.5 5
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.17 7.17 68.0 1
NCI-H1975
CHEMBL614348
 IC50 6.0 6.0 990.0 1
ADMET
CHEMBL612558
 IC50 4.64 4.64 22970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 2.45 nM 8.61 Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based... -
Epidermal growth factor receptor IC50 = 2.74 nM 8.56 Inhibition of EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-ba... -
Epidermal growth factor receptor IC50 = 4.3 nM 8.37 Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-ba... -
Epidermal growth factor receptor IC50 = 40.73 nM 7.39 Inhibition of EGFR kinase L858R/T790M double mutant (unknown origin) after 1.5 h... -
NON-PROTEIN TARGET IC50 = 68.0 nM 7.17 Cytotoxicity against human HCC827 cells expressing EGFR kinase E746 to A750 dele... -
Epidermal growth factor receptor IC50 = 114.99 nM 6.94 Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-ba... -
NCI-H1975 IC50 = 990.0 nM 6.0 Cytotoxicity against human NCI-H1975 cells expressing EGFR kinase L858R/T790M do... -
ADMET IC50 = 22970.0 nM 4.64 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