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Compound Detail

CHEMBL4080062

BFH-772
🧪 Phase II
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🧪 Phase II
O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080062
Name BFH-772
Phase Phase II
Structure Type MOL
InChI Key JNLSTLQFDDAULK-UHFFFAOYSA-N

Known Names

BFH-722 Bfh-772 BFH722 Bfh772
8
Targets
16
Activities
1
Assay Types
5
PK Parameters
20
Publications
4
Known Names
1
Indications
1
Mechanisms

Molecular Properties

439.4
MW (Da)
5.19
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C23H16F3N3O3
MW 439.39
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.35

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Vascular endothelial growth factor receptor 2 inhibitor INHIBITOR Vascular endothelial growth factor receptor 2 ✓ ✓

Indications

Rosacea

Activity Summary

IC50 16 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.89 8.58 1.3 4
BaF3
CHEMBL614524
 IC50 8.7 6.4483 2.0 6
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.52 7.52 30.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.52 7.52 30.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.52 7.52 30.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 5.96 5.96 1100.0 1
Vascular endothelial growth factor receptor 2
CHEMBL3337
 IC50 5.82 5.82 1500.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 5.77 5.77 1700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.kg-1 Rattus norvegicus
F 46.0 % Rattus norvegicus
T1/2 2.5 hr Rattus norvegicus
T1/2 4.1 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 1.3 nM 8.89 Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells 29400470
BaF3 IC50 = 2.0 nM 8.7 Antiproliferative activity against mouse BaF3 cells expressing Tel-KDR-myc1.3 as... 26629594
Vascular endothelial growth factor receptor 2 IC50 = 2.7 nM 8.57 Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylat... 26629594
Vascular endothelial growth factor receptor 2 IC50 = 3.0 nM 8.52 Inhibition of VEGF-induced human VEGFR2 autophosphorylation expressed in HUVEC c... 26629594
Vascular endothelial growth factor receptor 2 IC50 = 4.6 nM 8.34 Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO c... 26629594
BaF3 IC50 = 27.0 nM 7.57 Antiproliferative activity against mouse BaF3 cells expressing Tel-PDGFRbeta ass... 26629594
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 30.0 nM 7.52 Inhibition of RET (unknown origin) autophosphorylation expressed in mouse NIH3T3... 26629594
Platelet-derived growth factor receptor beta IC50 = 30.0 nM 7.52 Inhibition of PDGFR (unknown origin) autophosphorylation expressed in mouse BALB... 26629594
Mast/stem cell growth factor receptor Kit IC50 = 30.0 nM 7.52 Inhibition of KIT K642E mutant (unknown origin) autophosphorylation expressed in... 26629594
BaF3 IC50 = 104.0 nM 6.98 Antiproliferative activity against mouse BaF3 cells expressing PTC3-RET assessed... 26629594
Vascular endothelial growth factor receptor 3 IC50 = 1100.0 nM 5.96 Inhibition of human recombinant GST-fused VEGFR3 kinase domain transphosphorylat... 26629594
Vascular endothelial growth factor receptor 2 IC50 = 1500.0 nM 5.82 Inhibition of mouse recombinant GST-fused VEGFR2 kinase domain expressed in bacu... 26629594
Vascular endothelial growth factor receptor 1 IC50 = 1700.0 nM 5.77 Inhibition of human recombinant GST-fused VEGFR1 kinase domain transphosphorylat... 26629594
BaF3 IC50 = 6540.0 nM 5.18 Antiproliferative activity against mouse BaF3 cells expressing Tel-FGFR3 assesse... 26629594
BaF3 IC50 = 7200.0 nM 5.14 Antiproliferative activity against mouse BaF3 cells expressing Tel-IGF-1R assess... 26629594
BaF3 IC50 = 7500.0 nM 5.12 Antiproliferative activity against mouse BaF3 cells expressing Bcr-ABL assessed ... 26629594

Literature References

PubMed DOI Target Context # Activities
26629594 10.1021/acs.jmedchem.5b01582 ADMET 14
26629594 10.1021/acs.jmedchem.5b01582 BaF3 12
26629594 10.1021/acs.jmedchem.5b01582 Mus musculus 7
26629594 10.1021/acs.jmedchem.5b01582 B16-BL6 6
26629594 10.1021/acs.jmedchem.5b01582 Vascular endothelial growth factor receptor 2 4
26629594 10.1021/acs.jmedchem.5b01582 Unchecked 3
26629594 10.1021/acs.jmedchem.5b01582 HUVEC 2
26629594 10.1021/acs.jmedchem.5b01582 Mast/stem cell growth factor receptor Kit 2
26629594 10.1021/acs.jmedchem.5b01582 Proto-oncogene tyrosine-protein kinase receptor Ret 2
26629594 10.1021/acs.jmedchem.5b01582 Serine/threonine-protein kinase B-raf 1
26629594 10.1021/acs.jmedchem.5b01582 Insulin-like growth factor 1 receptor 1
26629594 10.1021/acs.jmedchem.5b01582 Insulin receptor 1
26629594 10.1021/acs.jmedchem.5b01582 Receptor tyrosine-protein kinase erbB-2 1
26629594 10.1021/acs.jmedchem.5b01582 Epidermal growth factor receptor 1
26629594 10.1021/acs.jmedchem.5b01582 Platelet-derived growth factor receptor beta 1
29400470 10.1021/acs.jmedchem.7b01731 Rattus norvegicus 1
26629594 10.1021/acs.jmedchem.5b01582 Angiopoietin-1 receptor 1
26629594 10.1021/acs.jmedchem.5b01582 Vascular endothelial growth factor receptor 1 1
26629594 10.1021/acs.jmedchem.5b01582 Vascular endothelial growth factor receptor 3 1
29400470 10.1021/acs.jmedchem.7b01731 Mus musculus 1

Data from ChEMBL 36 via Core Engine