Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4516287

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516287
Phase Preclinical
Structure Type MOL
InChI Key ZCICFBOTBSKMJF-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

567.7
MW (Da)
4.28
ALogP
10
HBA
3
HBD
128.8
PSA (Ų)
0.26
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 C28H37N7O4S
MW 567.72
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.33

Activity Summary

EC50 6 meas. best 7.11
IC50 4 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.58 6.7533 26.0 3
Epidermal growth factor receptor
CHEMBL203
 EC50 7.11 6.688 78.0 5
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 6.99 6.99 103.0 1
EML4-ALK
CHEMBL3883330
 EC50 5.66 5.66 2182.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 26.0 nM 7.58 Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210... 28528303
Epidermal growth factor receptor EC50 = 78.0 nM 7.11 Inhibition of EGFR L858R mutant (unknown origin) transfected in mouse BAF3 cells... 28528303
Epidermal growth factor receptor IC50 = 86.0 nM 7.07 Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain... 28528303
ALK tyrosine kinase receptor IC50 = 103.0 nM 6.99 Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) ex... 28528303
Epidermal growth factor receptor EC50 = 158.0 nM 6.8 Inhibition of EGFR T790M exon19 deletion double mutant (unknown origin) transfec... 28528303
Epidermal growth factor receptor EC50 = 183.0 nM 6.74 Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mou... 28528303
Epidermal growth factor receptor EC50 = 195.0 nM 6.71 Inhibition of EGFR exon19 deletion mutant (unknown origin) transfected in mouse ... 28528303
Epidermal growth factor receptor EC50 = 827.0 nM 6.08 Inhibition of wild type EGFR (unknown origin) transfected in mouse BAF3 cells as... 28528303
EML4-ALK EC50 = 2182.0 nM 5.66 Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed... 28528303
Epidermal growth factor receptor IC50 = 2480.0 nM 5.61 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