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Compound Detail

CHEMBL3827178

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C[C@@H](Oc1ccc2[nH]nc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827178
Phase Preclinical
Structure Type MOL
InChI Key BAWZESLJEVSFRN-OAHLLOKOSA-N
7
Targets
7
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

522.4
MW (Da)
5.70
ALogP
6
HBA
2
HBD
86.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25Cl2N7O
MW 522.44
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.25

Activity Summary

IC50 7 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.05 9.05 0.9 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.7 8.7 2.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.7 8.7 2.0 1
NCI-H1581
CHEMBL1075516
 IC50 8.38 8.38 4.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.21 8.21 6.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.12 8.12 7.5 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.11 6.11 781.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 485.3 ng.hr.mL-1 Rattus norvegicus
AUC 798.6 ng.hr.mL-1 Rattus norvegicus
CL 33.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 574.8 nM Rattus norvegicus
Cmax 186.05 nM Rattus norvegicus
F 33.0 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.9 nM 9.05 Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate aft... 27348537
Fibroblast growth factor receptor 2 IC50 = 2.0 nM 8.7 Inhibition of recombinant human FGFR2 using poly (Glu, Tyr) 4:1 as substrate aft... 27348537
Fibroblast growth factor receptor 3 IC50 = 2.0 nM 8.7 Inhibition of recombinant human FGFR3 using poly (Glu, Tyr) 4:1 as substrate aft... 27348537
NCI-H1581 IC50 = 4.2 nM 8.38 Antiproliferative activity against FGFR1-amplified human NCI-H1581 cells after 7... 27348537
Fibroblast growth factor receptor 4 IC50 = 6.1 nM 8.21 Inhibition of recombinant human FGFR4 using poly (Glu, Tyr) 4:1 as substrate aft... 27348537
Vascular endothelial growth factor receptor 2 IC50 = 7.5 nM 8.12 Inhibition of recombinant human VEGFR2 using poly (Glu, Tyr) 4:1 as substrate af... 27348537
Platelet-derived growth factor receptor alpha IC50 = 781.8 nM 6.11 Inhibition of recombinant human PDGFRalpha using poly (Glu, Tyr) 4:1 as substrat... 27348537

Literature References

PubMed DOI Target Context # Activities
27348537 10.1021/acs.jmedchem.6b00056 Rattus norvegicus 9
27348537 10.1021/acs.jmedchem.6b00056 NCI-H1581 4
27348537 10.1021/acs.jmedchem.6b00056 Fibroblast growth factor receptor 1 4
27348537 10.1021/acs.jmedchem.6b00056 Fibroblast growth factor receptor 2 4
27348537 10.1021/acs.jmedchem.6b00056 NON-PROTEIN TARGET 3
27348537 10.1021/acs.jmedchem.6b00056 Mus musculus 1
27348537 10.1021/acs.jmedchem.6b00056 Ephrin type-A receptor 2 1
27348537 10.1021/acs.jmedchem.6b00056 Bcr/Abl fusion protein 1
27348537 10.1021/acs.jmedchem.6b00056 Proto-oncogene tyrosine-protein kinase Src 1
27348537 10.1021/acs.jmedchem.6b00056 Proto-oncogene tyrosine-protein kinase receptor Ret 1
27348537 10.1021/acs.jmedchem.6b00056 Receptor-type tyrosine-protein kinase FLT3 1
27348537 10.1021/acs.jmedchem.6b00056 Vascular endothelial growth factor receptor 1 1
27348537 10.1021/acs.jmedchem.6b00056 Hepatocyte growth factor receptor 1
27348537 10.1021/acs.jmedchem.6b00056 Platelet-derived growth factor receptor beta 1
27348537 10.1021/acs.jmedchem.6b00056 Platelet-derived growth factor receptor alpha 1
27348537 10.1021/acs.jmedchem.6b00056 Receptor tyrosine-protein kinase erbB-2 1
27348537 10.1021/acs.jmedchem.6b00056 Epidermal growth factor receptor 1
27348537 10.1021/acs.jmedchem.6b00056 Fibroblast growth factor receptor 4 1
27348537 10.1021/acs.jmedchem.6b00056 Fibroblast growth factor receptor 3 1
27348537 10.1021/acs.jmedchem.6b00056 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine