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Compound Detail

CHEMBL2381516

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)N5CCN(CCOc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC5)CC4)cc3OC)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381516
Phase Preclinical
Structure Type MOL
InChI Key KYAXDNMYCYBVHP-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

875.4
MW (Da)
3.60
ALogP
16
HBA
2
HBD
211.7
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H43ClN10O9S
MW 875.36
Aromatic Rings 5
Heavy Atoms 61
NP-Likeness -1.59

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.22 7.6767 6.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.54 6.54 291.0 1
NCI-H1975
CHEMBL614348
 IC50 6.51 6.51 311.0 1
A-431
CHEMBL614069
 IC50 6.21 6.21 609.0 1
ADMET
CHEMBL612558
 IC50 5.83 5.775 1480.0 2
A549
CHEMBL392
 IC50 5.67 5.67 2118.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 6.0 nM 8.22 Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by F... 23668441
Epidermal growth factor receptor IC50 = 39.0 nM 7.41 Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte... 23668441
Epidermal growth factor receptor IC50 = 40.0 nM 7.4 Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'L... 23668441
NON-PROTEIN TARGET IC50 = 291.0 nM 6.54 Cytotoxicity against gefitinib-sensitive human HCC827 cells harboring EGFR E746_... 23668441
NCI-H1975 IC50 = 311.0 nM 6.51 Cytotoxicity against gefitinib-resistant human NCI-H1975 cells harboring EGFR L8... 23668441
A-431 IC50 = 609.0 nM 6.21 Cytotoxicity against human A431 cells overexpressing wild type EGFR assessed as ... 23668441
ADMET IC50 = 1480.0 nM 5.83 Cytotoxicity against human 16HBE14o- cells harboring wild type EGFR assessed as ... 23668441
ADMET IC50 = 1893.0 nM 5.72 Cytotoxicity against human BEAS2B cells harboring wild type EGFR assessed as gro... 23668441
A549 IC50 = 2118.0 nM 5.67 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 NCI-H1975 2
23668441 10.1021/jm400463q ADMET 2
23668441 10.1021/jm400463q A-431 1
23668441 10.1021/jm400463q A549 1
23668441 10.1021/jm400463q NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine