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Compound Detail

CHEMBL4467561

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C=CC(=O)Nc1cc(Nc2ncc(I)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467561
Phase Preclinical
Structure Type MOL
InChI Key ADQFBAMWKUTCQJ-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

694.6
MW (Da)
3.95
ALogP
10
HBA
3
HBD
132.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35IN8O4S
MW 694.60
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.41

Activity Summary

EC50 7 meas. best 7.77
IC50 4 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.52 7.81 3.0 3
Epidermal growth factor receptor
CHEMBL203
 EC50 7.77 7.482 17.0 5
EML4-ALK
CHEMBL3883330
 EC50 7.68 7.68 21.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.42 7.42 38.0 1
BaF3
CHEMBL614524
 EC50 5.64 5.64 2270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210... 28528303
Epidermal growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain... 28528303
Epidermal growth factor receptor EC50 = 17.0 nM 7.77 Inhibition of EGFR T790M exon19 deletion double mutant (unknown origin) transfec... 28528303
Epidermal growth factor receptor EC50 = 19.0 nM 7.72 Inhibition of EGFR L858R mutant (unknown origin) transfected in mouse BAF3 cells... 28528303
Epidermal growth factor receptor EC50 = 19.0 nM 7.72 Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mou... 28528303
EML4-ALK EC50 = 21.0 nM 7.68 Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed... 28528303
Epidermal growth factor receptor EC50 = 24.0 nM 7.62 Inhibition of EGFR exon19 deletion mutant (unknown origin) transfected in mouse ... 28528303
ALK tyrosine kinase receptor IC50 = 38.0 nM 7.42 Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) ex... 28528303
Epidermal growth factor receptor IC50 = 244.0 nM 6.61 Inhibition of wild type GST-tagged human EGFR cytoplasmic domain (668 to 1210 re... 28528303
Epidermal growth factor receptor EC50 = 262.0 nM 6.58 Inhibition of wild type EGFR (unknown origin) transfected in mouse BAF3 cells as... 28528303
BaF3 EC50 = 2270.0 nM 5.64 Antiproliferative activity against mouse BAF3 cells assessed as reduction in cel... 28528303

Literature References

PubMed DOI Target Context # Activities
28528303 10.1016/j.ejmech.2017.04.079 Epidermal growth factor receptor 8
28528303 10.1016/j.ejmech.2017.04.079 ADMET 4
28528303 10.1016/j.ejmech.2017.04.079 ALK tyrosine kinase receptor 1
28528303 10.1016/j.ejmech.2017.04.079 EML4-ALK 1
28528303 10.1016/j.ejmech.2017.04.079 BaF3 1
28528303 10.1016/j.ejmech.2017.04.079 Cytochrome P450 1A2 1
28528303 10.1016/j.ejmech.2017.04.079 Cytochrome P450 2C9 1
28528303 10.1016/j.ejmech.2017.04.079 Cytochrome P450 2C19 1
28528303 10.1016/j.ejmech.2017.04.079 Cytochrome P450 2D6 1
28528303 10.1016/j.ejmech.2017.04.079 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine