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Compound Detail

CHEMBL4786776

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OCC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786776
Phase Preclinical
Structure Type MOL
InChI Key VFWLWDWLLFXUHQ-GOSISDBHSA-N
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
4.16
ALogP
4
HBA
3
HBD
73.8
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 C21H20N4O
MW 344.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.36

Activity Summary

IC50 4 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.3 9.3 0.5 1
BaF3
CHEMBL614524
 IC50 7.12 7.12 75.0 1
A-431
CHEMBL614069
 IC50 6.1 6.1 800.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.66 4.66 22000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.7 mL.min-1.g-1 Homo sapiens
Fu 0.02 - Not specified
T1/2 1.117 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.5 nM 9.3 Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [... 27614407
BaF3 IC50 = 75.0 nM 7.12 Antiproliferative activity against mouse Ba/F3 cells expressing EGFR-L858R mutan... 27614407
A-431 IC50 = 800.0 nM 6.1 Antiproliferative activity against human A431 cells 27614407
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 22000.0 nM 4.66 Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by Io... 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 3
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