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Compound Detail

CHEMBL4465103

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C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465103
Phase Preclinical
Structure Type MOL
InChI Key JBNBUAOVEXTUNO-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

537.6
MW (Da)
4.34
ALogP
9
HBA
3
HBD
111.7
PSA (Ų)
0.23
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 C27H36N7O3P
MW 537.61
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.04

Activity Summary

EC50 5 meas. best 6.63
IC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.3 7.53 5.0 3
Epidermal growth factor receptor
CHEMBL203
 EC50 6.63 6.256 236.0 5
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 6.16 6.16 695.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210... 28528303
Epidermal growth factor receptor IC50 = 35.0 nM 7.46 Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain... 28528303
Epidermal growth factor receptor IC50 = 149.0 nM 6.83 Inhibition of wild type GST-tagged human EGFR cytoplasmic domain (668 to 1210 re... 28528303
Epidermal growth factor receptor EC50 = 236.0 nM 6.63 Inhibition of EGFR L858R mutant (unknown origin) transfected in mouse BAF3 cells... 28528303
Epidermal growth factor receptor EC50 = 400.0 nM 6.4 Inhibition of EGFR T790M exon19 deletion double mutant (unknown origin) transfec... 28528303
Epidermal growth factor receptor EC50 = 680.0 nM 6.17 Inhibition of EGFR exon19 deletion mutant (unknown origin) transfected in mouse ... 28528303
ALK tyrosine kinase receptor IC50 = 695.0 nM 6.16 Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) ex... 28528303
Epidermal growth factor receptor EC50 = 830.0 nM 6.08 Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mou... 28528303
Epidermal growth factor receptor EC50 = 988.0 nM 6.0 Inhibition of wild type EGFR (unknown origin) transfected in mouse BAF3 cells as... 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