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Compound Detail

CHEMBL2381507

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381507
Phase Preclinical
Structure Type MOL
InChI Key IQPRWACFMCVAAN-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

821.3
MW (Da)
4.39
ALogP
16
HBA
2
HBD
214.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H37ClN8O10S
MW 821.27
Aromatic Rings 5
Heavy Atoms 57
NP-Likeness -1.44

Activity Summary

IC50 9 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.66 7.66 22.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.64 7.2167 23.0 3
NCI-H1975
CHEMBL614348
 IC50 6.4 6.4 396.0 1
A-431
CHEMBL614069
 IC50 5.97 5.97 1059.0 1
ADMET
CHEMBL612558
 IC50 5.59 5.56 2584.0 2
A549
CHEMBL392
 IC50 5.53 5.53 2927.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 22.0 nM 7.66 Cytotoxicity against gefitinib-sensitive human HCC827 cells harboring EGFR E746_... 23668441
Epidermal growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by F... 23668441
Epidermal growth factor receptor IC50 = 98.0 nM 7.01 Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'L... 23668441
Epidermal growth factor receptor IC50 = 99.0 nM 7.0 Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte... 23668441
NCI-H1975 IC50 = 396.0 nM 6.4 Cytotoxicity against gefitinib-resistant human NCI-H1975 cells harboring EGFR L8... 23668441
A-431 IC50 = 1059.0 nM 5.97 Cytotoxicity against human A431 cells overexpressing wild type EGFR assessed as ... 23668441
ADMET IC50 = 2584.0 nM 5.59 Cytotoxicity against human 16HBE14o- cells harboring wild type EGFR assessed as ... 23668441
ADMET IC50 = 2982.0 nM 5.53 Cytotoxicity against human BEAS2B cells harboring wild type EGFR assessed as gro... 23668441
A549 IC50 = 2927.0 nM 5.53 Cytotoxicity against human A549 cells harboring wild type EGFR and k-RAS mutatio... 23668441

Literature References

PubMed DOI Target Context # Activities
23668441 10.1021/jm400463q Epidermal growth factor receptor 3
23668441 10.1021/jm400463q ADMET 2
23668441 10.1021/jm400463q A-431 1
23668441 10.1021/jm400463q A549 1
23668441 10.1021/jm400463q NCI-H1975 1
23668441 10.1021/jm400463q NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine