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Compound Detail

CHEMBL4748367

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CN(C)CCNCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4748367
Phase Preclinical
Structure Type MOL
InChI Key GGQZFLJRNIIHJT-HSZRJFAPSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
3.56
ALogP
6
HBA
4
HBD
89.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29FN6O
MW 448.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.06

Activity Summary

IC50 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 10.0 10.0 0.1 1
BaF3
CHEMBL614524
 IC50 6.85 6.85 142.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.77 mL.min-1.g-1 Homo sapiens
Fu 0.23 - Not specified
T1/2 1.463 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.1 nM 10.0 Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [... 27614407
BaF3 IC50 = 142.0 nM 6.85 Antiproliferative activity against mouse Ba/F3 cells expressing EGFR-L858R mutan... 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