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Compound Detail

CHEMBL4581316

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C=CC(=O)Nc1cc(Nc2ncc(I)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4581316
Phase Preclinical
Structure Type MOL
InChI Key BPGJJKMCXBBEBI-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

663.5
MW (Da)
4.95
ALogP
9
HBA
3
HBD
111.7
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35IN7O3P
MW 663.50
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.06

Activity Summary

EC50 6 meas. best 7.64
IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.7 8.0233 2.0 3
Epidermal growth factor receptor
CHEMBL203
 EC50 7.64 7.35 23.0 5
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.39 7.39 41.0 1
EML4-ALK
CHEMBL3883330
 EC50 5.63 5.63 2357.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210... 28528303
Epidermal growth factor receptor IC50 = 8.0 nM 8.1 Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain... 28528303
Epidermal growth factor receptor EC50 = 23.0 nM 7.64 Inhibition of EGFR L858R mutant (unknown origin) transfected in mouse BAF3 cells... 28528303
Epidermal growth factor receptor EC50 = 31.0 nM 7.51 Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mou... 28528303
Epidermal growth factor receptor EC50 = 32.0 nM 7.5 Inhibition of EGFR T790M exon19 deletion double mutant (unknown origin) transfec... 28528303
ALK tyrosine kinase receptor IC50 = 41.0 nM 7.39 Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) ex... 28528303
Epidermal growth factor receptor IC50 = 54.0 nM 7.27 Inhibition of wild type GST-tagged human EGFR cytoplasmic domain (668 to 1210 re... 28528303
Epidermal growth factor receptor EC50 = 84.0 nM 7.08 Inhibition of EGFR exon19 deletion mutant (unknown origin) transfected in mouse ... 28528303
Epidermal growth factor receptor EC50 = 96.0 nM 7.02 Inhibition of wild type EGFR (unknown origin) transfected in mouse BAF3 cells as... 28528303
EML4-ALK EC50 = 2357.0 nM 5.63 Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed... 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