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Compound Detail

CHEMBL2381511

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381511
Phase Preclinical
Structure Type MOL
InChI Key BVFJPTPBIZMCEM-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

863.4
MW (Da)
5.56
ALogP
16
HBA
2
HBD
214.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H43ClN8O10S
MW 863.35
Aromatic Rings 5
Heavy Atoms 60
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.15 8.15 7.0 1
NCI-H1975
CHEMBL614348
 IC50 7.54 7.54 29.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.33 6.7967 47.0 3
A-431
CHEMBL614069
 IC50 5.25 5.25 5666.0 1
ADMET
CHEMBL612558
 IC50 4.62 4.485 23860.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Cytotoxicity against gefitinib-sensitive human HCC827 cells harboring EGFR E746_... 23668441
NCI-H1975 IC50 = 29.0 nM 7.54 Cytotoxicity against gefitinib-resistant human NCI-H1975 cells harboring EGFR L8... 23668441
Epidermal growth factor receptor IC50 = 47.0 nM 7.33 Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by F... 23668441
Epidermal growth factor receptor IC50 = 292.0 nM 6.54 Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte... 23668441
Epidermal growth factor receptor IC50 = 305.0 nM 6.52 Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'L... 23668441
A-431 IC50 = 5666.0 nM 5.25 Cytotoxicity against human A431 cells overexpressing wild type EGFR assessed as ... 23668441
ADMET IC50 = 23860.0 nM 4.62 Cytotoxicity against human 16HBE14o- cells harboring wild type EGFR assessed as ... 23668441
ADMET IC50 = 44650.0 nM 4.35 Cytotoxicity against human BEAS2B cells harboring wild type EGFR assessed as gro... 23668441

Literature References

PubMed DOI Target Context # Activities
23668441 10.1021/jm400463q ADMET 14
23668441 10.1021/jm400463q Epidermal growth factor receptor 6
23668441 10.1021/jm400463q NCI-H1975 5
23668441 10.1021/jm400463q NON-PROTEIN TARGET 2
23668441 10.1021/jm400463q A-431 2
23668441 10.1021/jm400463q A549 2
23668441 10.1021/jm400463q Mus musculus 1
23668441 10.1021/jm400463q Unchecked 1
23668441 10.1021/jm400463q HCC827 1

Data from ChEMBL 36 via Core Engine