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Compound Detail

CHEMBL2408826

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COc1cc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2408826
Phase Preclinical
Structure Type MOL
InChI Key HLGCLHNIBXMZNE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

681.1
MW (Da)
4.67
ALogP
13
HBA
2
HBD
176.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29ClN6O8S
MW 681.13
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.16

Activity Summary

IC50 8 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.02 7.02 95.0 1
NCI-H1975
CHEMBL614348
 IC50 6.83 6.83 148.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.6 5.8633 250.0 3
A-431
CHEMBL614069
 IC50 6.45 6.45 357.0 1
ADMET
CHEMBL612558
 IC50 5.66 5.66 2192.0 1
A549
CHEMBL392
 IC50 5.37 5.37 4254.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 95.0 nM 7.02 Antiproliferative activity against human HCC827 cells expressing EGFR E746_A750 ... 23792318
NCI-H1975 IC50 = 148.0 nM 6.83 Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... 23792318
Epidermal growth factor receptor IC50 = 250.0 nM 6.6 Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as su... 23792318
A-431 IC50 = 357.0 nM 6.45 Antiproliferative activity against human A431 cells expressing wild type EGFR af... 23792318
ADMET IC50 = 2192.0 nM 5.66 Antiproliferative activity against human 16HBE cells expressing wild type EGFR a... 23792318
Epidermal growth factor receptor IC50 = 3150.0 nM 5.5 Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate a... 23792318
Epidermal growth factor receptor IC50 = 3220.0 nM 5.49 Inhibition of EGFR L858R mutant (unknown origin) using Tyr 4 peptide as substrat... 23792318
A549 IC50 = 4254.0 nM 5.37 Antiproliferative activity against wild type EGFR/k-Ras dependent human A549 cel... 23792318

Literature References

PubMed DOI Target Context # Activities
23792318 10.1016/j.ejmech.2013.05.026 Epidermal growth factor receptor 3
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
23792318 10.1016/j.ejmech.2013.05.026 NCI-H1975 1

Data from ChEMBL 36 via Core Engine