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Compound Detail

CHEMBL3891846

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C[C@@H](Nc1ncnc2oc(-c3ccc(NCCN4CCCCC4)cc3)cc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3891846
Phase Preclinical
Structure Type MOL
InChI Key WXPVUXPDOICCSW-HXUWFJFHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
5.96
ALogP
6
HBA
2
HBD
66.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N5O
MW 441.58
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.22 7.965 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.6 nM 9.22 Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 ... 27235841
Epidermal growth factor receptor IC50 = 196.0 nM 6.71 Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BA/F3 cells ... 27235841

Literature References

PubMed DOI Target Context # Activities
27235841 10.1016/j.ejmech.2016.04.054 Epidermal growth factor receptor 4
27235841 10.1016/j.ejmech.2016.04.054 Tyrosine-protein kinase Lyn 2
27235841 10.1016/j.ejmech.2016.04.054 Tyrosine-protein kinase Lck 1
27235841 10.1016/j.ejmech.2016.04.054 Tyrosine-protein kinase Yes 1
27235841 10.1016/j.ejmech.2016.04.054 Serine/threonine-protein kinase Nek1 1
27235841 10.1016/j.ejmech.2016.04.054 Hepatocyte growth factor receptor 1
27235841 10.1016/j.ejmech.2016.04.054 MAP kinase-activated protein kinase 2 1
27235841 10.1016/j.ejmech.2016.04.054 Mitogen-activated protein kinase 8 1
27235841 10.1016/j.ejmech.2016.04.054 Mitogen-activated protein kinase 14 1
27235841 10.1016/j.ejmech.2016.04.054 Mitogen-activated protein kinase 1 1
27235841 10.1016/j.ejmech.2016.04.054 Dual specificity mitogen-activated protein kinase kinase 1 1
27235841 10.1016/j.ejmech.2016.04.054 Ephrin type-B receptor 1 1
27235841 10.1016/j.ejmech.2016.04.054 Mast/stem cell growth factor receptor Kit 1
27235841 10.1016/j.ejmech.2016.04.054 Vascular endothelial growth factor receptor 2 1
27235841 10.1016/j.ejmech.2016.04.054 Tyrosine-protein kinase JAK2 1
27235841 10.1016/j.ejmech.2016.04.054 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
27235841 10.1016/j.ejmech.2016.04.054 Tyrosine-protein kinase HCK 1
27235841 10.1016/j.ejmech.2016.04.054 Glycogen synthase kinase-3 beta 1
27235841 10.1016/j.ejmech.2016.04.054 Tyrosine-protein kinase Fyn 1
27235841 10.1016/j.ejmech.2016.04.054 Tyrosine-protein kinase FRK 1

Data from ChEMBL 36 via Core Engine