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Compound Detail

CHEMBL4531697

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

Basic Information

ChEMBL ID CHEMBL4531697
Phase Preclinical
Structure Type MOL
InChI Key MFBMGGILJVFTKT-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

693.6
MW (Da)
4.88
ALogP
10
HBA
3
HBD
128.8
PSA (Ų)
0.17
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 C28H36IN7O4S
MW 693.61
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.34

Activity Summary

EC50 6 meas. best 7.72
IC50 4 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.05 7.1967 9.0 3
Epidermal growth factor receptor
CHEMBL203
 EC50 7.72 7.406 19.0 5
EML4-ALK
CHEMBL3883330
 EC50 7.06 7.06 87.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.04 7.04 91.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 9.0 nM 8.05 Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210... 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 = 20.0 nM 7.7 Inhibition of EGFR T790M exon19 deletion double mutant (unknown origin) transfec... 28528303
Epidermal growth factor receptor EC50 = 22.0 nM 7.66 Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mou... 28528303
Epidermal growth factor receptor IC50 = 33.0 nM 7.48 Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain... 28528303
Epidermal growth factor receptor EC50 = 47.0 nM 7.33 Inhibition of EGFR exon19 deletion mutant (unknown origin) transfected in mouse ... 28528303
EML4-ALK EC50 = 87.0 nM 7.06 Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed... 28528303
ALK tyrosine kinase receptor IC50 = 91.0 nM 7.04 Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) ex... 28528303
Epidermal growth factor receptor EC50 = 240.0 nM 6.62 Inhibition of wild type EGFR (unknown origin) transfected in mouse BAF3 cells as... 28528303
Epidermal growth factor receptor IC50 = 865.0 nM 6.06 Inhibition of wild type GST-tagged human EGFR cytoplasmic domain (668 to 1210 re... 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