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Compound Detail

CHEMBL1985888

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Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccnc21

Basic Information

ChEMBL ID CHEMBL1985888
Phase Preclinical
Structure Type MOL
InChI Key KROLCVQARUUHNV-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
4.88
ALogP
5
HBA
3
HBD
97.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17F3N6O
MW 426.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.46

Activity Summary

Ki 12 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 9.5 9.5 0.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 9.2 9.2 0.6 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 9.1 9.1 0.8 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 8.8 8.8 1.6 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 8.8 8.8 1.6 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 8.6 8.6 2.5 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 6.7 6.7 199.5 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 6.3 6.3 501.2 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 6.1 6.1 794.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 1 Ki = 0.3162 nM 9.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 0.631 nM 9.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mast/stem cell growth factor receptor Kit Ki = 0.7943 nM 9.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 1.585 nM 8.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 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 = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn 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... -
Tyrosine-protein kinase Lck Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine