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Compound Detail

CHEMBL3219130

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

Basic Information

ChEMBL ID CHEMBL3219130
Phase Preclinical
Structure Type MOL
InChI Key KPSAQFTWIFWIHN-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

612.7
MW (Da)
4.27
ALogP
9
HBA
2
HBD
123.2
PSA (Ų)
0.34
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 C33H40N8O4
MW 612.74
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.14 7.626 7.2 5
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.22 6.22 600.0 1
NCI-H1975
CHEMBL614348
 IC50 5.96 5.96 1110.0 1
ADMET
CHEMBL612558
 IC50 4.82 4.82 14990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 7.25 nM 8.14 Inhibition of EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-ba... -
Epidermal growth factor receptor IC50 = 10.18 nM 7.99 Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based... -
Epidermal growth factor receptor IC50 = 13.25 nM 7.88 Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-ba... -
Epidermal growth factor receptor IC50 = 86.76 nM 7.06 Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-ba... -
Epidermal growth factor receptor IC50 = 87.45 nM 7.06 Inhibition of EGFR kinase L858R/T790M double mutant (unknown origin) after 1.5 h... -
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Cytotoxicity against human HCC827 cells expressing EGFR kinase E746 to A750 dele... -
NCI-H1975 IC50 = 1110.0 nM 5.96 Cytotoxicity against human NCI-H1975 cells expressing EGFR kinase L858R/T790M do... -
ADMET IC50 = 14990.0 nM 4.82 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