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Compound Detail

CHEMBL4776396

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CCOc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776396
Phase Preclinical
Structure Type MOL
InChI Key XGOCGWIKFJGMTM-LJQANCHMSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.17
ALogP
5
HBA
3
HBD
83.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O2
MW 374.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.60

Activity Summary

IC50 3 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.7 9.7 0.2 1
BaF3
CHEMBL614524
 IC50 7.01 7.01 98.0 1
A-431
CHEMBL614069
 IC50 5.04 5.04 9200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.91 mL.min-1.g-1 Homo sapiens
T1/2 0.3817 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [... 27614407
BaF3 IC50 = 98.0 nM 7.01 Antiproliferative activity against mouse Ba/F3 cells expressing EGFR-L858R mutan... 27614407
A-431 IC50 = 9200.0 nM 5.04 Antiproliferative activity against human A431 cells 27614407

Literature References

PubMed DOI Target Context # Activities
27614407 10.1016/j.ejmech.2016.08.068 ADMET 5
27614407 10.1016/j.ejmech.2016.08.068 Epidermal growth factor receptor 3
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase Lyn 2
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase CSK 1
27614407 10.1016/j.ejmech.2016.08.068 No relevant target 1
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase Yes 1
27614407 10.1016/j.ejmech.2016.08.068 Fibroblast growth factor receptor 1 1
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase Fer 1
27614407 10.1016/j.ejmech.2016.08.068 Receptor tyrosine-protein kinase erbB-4 1
27614407 10.1016/j.ejmech.2016.08.068 Receptor tyrosine-protein kinase erbB-2 1
27614407 10.1016/j.ejmech.2016.08.068 Ephrin type-A receptor 2 1
27614407 10.1016/j.ejmech.2016.08.068 Ephrin type-A receptor 1 1
27614407 10.1016/j.ejmech.2016.08.068 BaF3 1
27614407 10.1016/j.ejmech.2016.08.068 Macrophage colony-stimulating factor 1 receptor 1
27614407 10.1016/j.ejmech.2016.08.068 Serine/threonine-protein kinase Chk1 1
27614407 10.1016/j.ejmech.2016.08.068 Serine/threonine-protein kinase B-raf 1
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase Blk 1
27614407 10.1016/j.ejmech.2016.08.068 Aurora kinase B 1
27614407 10.1016/j.ejmech.2016.08.068 Aurora kinase A 1
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine