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Compound Detail

CHEMBL1973178

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COc1ccc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)c2c(N)noc12

Basic Information

ChEMBL ID CHEMBL1973178
Phase Preclinical
Structure Type MOL
InChI Key UXQLMVSZSYZFID-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
5.63
ALogP
6
HBA
3
HBD
111.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F3N4O4
MW 458.40
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.82

Activity Summary

Ki 12 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 9.2 9.2 0.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 9.0 9.0 1.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 8.9 8.9 1.3 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 8.8 8.8 1.6 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 8.3 8.3 5.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.9 7.9 12.6 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 7.5 7.5 31.6 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 7.1 7.1 79.4 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 1 Ki = 0.631 nM 9.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 1.0 nM 9.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 1.259 nM 8.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mast/stem cell growth factor receptor Kit Ki = 1.585 nM 8.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine