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Compound Detail

CHEMBL5199374

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COc1cc(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199374
Phase Preclinical
Structure Type MOL
InChI Key QHCGPJPIPKDWAT-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
3.51
ALogP
6
HBA
2
HBD
82.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O2
MW 446.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.11

Activity Summary

IC50 15 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.3 9.3 0.5 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.12 9.12 0.8 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.52 8.52 3.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.18 7.18 66.3 1
NCI-H1581
CHEMBL1075516
 IC50 7.1 7.1 79.1 1
SNU-16
CHEMBL613529
 IC50 7.07 7.07 85.6 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.06 7.06 87.9 1
Unchecked
CHEMBL612545
 IC50 6.83 6.83 147.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.76 6.76 172.6 1
Aurora kinase A
CHEMBL4722
 IC50 6.7 6.7 197.8 1
BaF3
CHEMBL614524
 IC50 6.64 6.64 227.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.46 6.46 343.0 1
AN3-CA
CHEMBL1075392
 IC50 6.41 6.41 392.8 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.99 5.99 1034.0 1
SW780
CHEMBL1075595
 IC50 5.59 5.59 2562.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13810.0 ng.hr.mL-1 Mus musculus
Cmax 7544.34 nM Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 0.5 nM 9.3 Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues... 33199155
Fibroblast growth factor receptor 1 IC50 = 0.75 nM 9.12 Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues... 33199155
Fibroblast growth factor receptor 3 IC50 = 3.05 nM 8.52 Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues... 33199155
Vascular endothelial growth factor receptor 2 IC50 = 66.26 nM 7.18 Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues)... 33199155
NCI-H1581 IC50 = 79.08 nM 7.1 Antiproliferative activity against human NCI-H1581 cells assessed as inhibition ... 33199155
SNU-16 IC50 = 85.64 nM 7.07 Antiproliferative activity against human SNU-16 cells overexpressing FGFR2 asses... 33199155
Fibroblast growth factor receptor 4 IC50 = 87.9 nM 7.06 Inhibition of FGFR4 (unknown origin) 33199155
Unchecked IC50 = 147.0 nM 6.83 Antiproliferative activity against human UMUC14 cells assessed as inhibition of ... 33199155
Receptor-type tyrosine-protein kinase FLT3 IC50 = 172.6 nM 6.76 Inhibition of FLT3 (unknown origin) 33199155
Aurora kinase A IC50 = 197.8 nM 6.7 Inhibition of Aurora A (unknown origin) 33199155
BaF3 IC50 = 227.0 nM 6.64 Antiproliferative activity against mouse BaF3 cells transfected with TEL and FGF... 33199155
Platelet-derived growth factor receptor beta IC50 = 343.0 nM 6.46 Inhibition of PDGFRb (unknown origin) 33199155
AN3-CA IC50 = 392.8 nM 6.41 Antiproliferative activity against human AN3-CA cells assessed as inhibition of ... 33199155
Tyrosine-protein kinase JAK2 IC50 = 1034.0 nM 5.99 Inhibition of JAK2 (unknown origin) 33199155
SW780 IC50 = 2562.0 nM 5.59 Antiproliferative activity against human SW780 cells assessed as inhibition of c... 33199155

Literature References

PubMed DOI Target Context # Activities
33199155 10.1016/j.ejmech.2020.112990 ADMET 14
33199155 10.1016/j.ejmech.2020.112990 Unchecked 5
33199155 10.1016/j.ejmech.2020.112990 Fibroblast growth factor receptor 2 2
33199155 10.1016/j.ejmech.2020.112990 Fibroblast growth factor receptor 2
33199155 10.1016/j.ejmech.2020.112990 SNU-16 2
33199155 10.1016/j.ejmech.2020.112990 Insulin-like growth factor 1 receptor 1
33199155 10.1016/j.ejmech.2020.112990 Fibroblast growth factor receptor 1 1
33199155 10.1016/j.ejmech.2020.112990 Fibroblast growth factor receptor 3 1
33199155 10.1016/j.ejmech.2020.112990 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
33199155 10.1016/j.ejmech.2020.112990 Epidermal growth factor receptor 1
33199155 10.1016/j.ejmech.2020.112990 Serine/threonine-protein kinase pim-1 1
33199155 10.1016/j.ejmech.2020.112990 Cyclin-dependent kinase 2 1
33199155 10.1016/j.ejmech.2020.112990 Glycogen synthase kinase-3 beta 1
33199155 10.1016/j.ejmech.2020.112990 TRAF2 and NCK-interacting protein kinase 1
33199155 10.1016/j.ejmech.2020.112990 Tyrosine-protein kinase BTK 1
33199155 10.1016/j.ejmech.2020.112990 Tyrosine-protein kinase JAK2 1
33199155 10.1016/j.ejmech.2020.112990 Platelet-derived growth factor receptor beta 1
33199155 10.1016/j.ejmech.2020.112990 Aurora kinase A 1
33199155 10.1016/j.ejmech.2020.112990 Receptor-type tyrosine-protein kinase FLT3 1
33199155 10.1016/j.ejmech.2020.112990 Fibroblast growth factor receptor 4 1

Data from ChEMBL 36 via Core Engine