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Compound Detail

CHEMBL4783569

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COc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783569
Phase Preclinical
Structure Type MOL
InChI Key HXSDKMUJXCRATG-GOSISDBHSA-N
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.78
ALogP
5
HBA
3
HBD
83.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O2
MW 360.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.41

Activity Summary

IC50 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.4 9.25 0.4 2
BaF3
CHEMBL614524
 IC50 6.87 6.87 134.0 1
A-431
CHEMBL614069
 IC50 6.4 6.4 400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 46.9 mL.min-1.g-1 Homo sapiens
Fu 0.02 - Not specified
T1/2 0.4933 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.4 nM 9.4 Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [... 27614407
Epidermal growth factor receptor IC50 = 0.8 nM 9.1 Inhibition of EGFR (unknown origin) using Tyr 04 peptide as substrate incubated ... 27614407
BaF3 IC50 = 134.0 nM 6.87 Antiproliferative activity against mouse Ba/F3 cells expressing EGFR-L858R mutan... 27614407
A-431 IC50 = 400.0 nM 6.4 Antiproliferative activity against human A431 cells assessed as inhibition of ce... 27614407

Literature References

PubMed DOI Target Context # Activities
27614407 10.1016/j.ejmech.2016.08.068 ADMET 6
27614407 10.1016/j.ejmech.2016.08.068 Epidermal growth factor receptor 4
27614407 10.1016/j.ejmech.2016.08.068 Tyrosine-protein kinase Lyn 2
27614407 10.1016/j.ejmech.2016.08.068 Macrophage colony-stimulating factor 1 receptor 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 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 Tyrosine-protein kinase CSK 1
27614407 10.1016/j.ejmech.2016.08.068 Voltage-gated inwardly rectifying potassium channel KCNH2 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
27614407 10.1016/j.ejmech.2016.08.068 A-431 1

Data from ChEMBL 36 via Core Engine