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Compound Detail

CHEMBL2408829

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COc1cc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2408829
Phase Preclinical
Structure Type MOL
InChI Key CLSGHFRTPZHAFA-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
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 -1.20

Activity Summary

IC50 8 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.44 7.44 36.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.17 6.7 68.0 3
NCI-H1975
CHEMBL614348
 IC50 7.17 7.17 68.0 1
A-431
CHEMBL614069
 IC50 5.92 5.92 1201.0 1
ADMET
CHEMBL612558
 IC50 5.49 5.49 3251.0 1
A549
CHEMBL392
 IC50 5.41 5.41 3905.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 36.0 nM 7.44 Antiproliferative activity against human HCC827 cells expressing EGFR E746_A750 ... 23792318
NCI-H1975 IC50 = 68.0 nM 7.17 Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... 23792318
Epidermal growth factor receptor IC50 = 68.0 nM 7.17 Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as su... 23792318
Epidermal growth factor receptor IC50 = 240.0 nM 6.62 Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate a... 23792318
Epidermal growth factor receptor IC50 = 490.0 nM 6.31 Inhibition of EGFR L858R mutant (unknown origin) using Tyr 4 peptide as substrat... 23792318
A-431 IC50 = 1201.0 nM 5.92 Antiproliferative activity against human A431 cells expressing wild type EGFR af... 23792318
ADMET IC50 = 3251.0 nM 5.49 Antiproliferative activity against human 16HBE cells expressing wild type EGFR a... 23792318
A549 IC50 = 3905.0 nM 5.41 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 NCI-H1975 3
23792318 10.1016/j.ejmech.2013.05.026 Epidermal growth factor receptor 3
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