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Compound Detail

CHEMBL2408830

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C=CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(COc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)c4)n3)c(OC)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2408830
Phase Preclinical
Structure Type MOL
InChI Key LQKXMXSDKMQWTR-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

720.2
MW (Da)
4.54
ALogP
13
HBA
1
HBD
176.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H30ClN7O8S
MW 720.16
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -1.25

Activity Summary

IC50 8 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 7.35 6.7467 45.0 3
NCI-H1975
CHEMBL614348
 IC50 7.26 7.26 55.0 1
A-431
CHEMBL614069
 IC50 6.46 6.46 348.0 1
A549
CHEMBL392
 IC50 5.77 5.77 1715.0 1
ADMET
CHEMBL612558
 IC50 5.71 5.71 1928.0 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 Antiproliferative activity against human HCC827 cells expressing EGFR E746_A750 ... 23792318
Epidermal growth factor receptor IC50 = 45.0 nM 7.35 Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as su... 23792318
NCI-H1975 IC50 = 55.0 nM 7.26 Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... 23792318
A-431 IC50 = 348.0 nM 6.46 Antiproliferative activity against human A431 cells expressing wild type EGFR af... 23792318
Epidermal growth factor receptor IC50 = 350.0 nM 6.46 Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate a... 23792318
Epidermal growth factor receptor IC50 = 370.0 nM 6.43 Inhibition of EGFR L858R mutant (unknown origin) using Tyr 4 peptide as substrat... 23792318
A549 IC50 = 1715.0 nM 5.77 Antiproliferative activity against wild type EGFR/k-Ras dependent human A549 cel... 23792318
ADMET IC50 = 1928.0 nM 5.71 Antiproliferative activity against human 16HBE cells expressing wild type EGFR a... 23792318

Literature References

PubMed DOI Target Context # Activities
23792318 10.1016/j.ejmech.2013.05.026 Epidermal growth factor receptor 7
23792318 10.1016/j.ejmech.2013.05.026 NCI-H1975 4
23792318 10.1016/j.ejmech.2013.05.026 16HBE14o- 1
23792318 10.1016/j.ejmech.2013.05.026 Unchecked 1
23792318 10.1016/j.ejmech.2013.05.026 ADMET 1
23792318 10.1016/j.ejmech.2013.05.026 A-431 1
23792318 10.1016/j.ejmech.2013.05.026 A549 1
23792318 10.1016/j.ejmech.2013.05.026 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine