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Compound Detail

CHEMBL1988387

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Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1

Basic Information

ChEMBL ID CHEMBL1988387
Phase Preclinical
Structure Type MOL
InChI Key XOOAAYRIVATZNM-UHFFFAOYSA-N
78
Targets
78
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
6.19
ALogP
7
HBA
3
HBD
107.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F2N6O2S
MW 506.54
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.65

Activity Summary

Ki 78 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 9.3 9.3 0.5 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 9.0 9.0 1.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 8.7 8.7 2.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 8.6 8.6 2.5 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 8.6 8.6 2.5 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 8.5 8.5 3.2 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 8.5 8.5 3.2 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 8.4 8.4 4.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 8.2 8.2 6.3 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 8.2 8.2 6.3 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 8.2 8.2 6.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 8.1 8.1 7.9 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 8.0 8.0 10.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 8.0 8.0 10.0 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 8.0 8.0 10.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 7.9 7.9 12.6 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.9 7.9 12.6 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.7 7.7 19.9 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 7.7 7.7 19.9 1
Aurora kinase A
CHEMBL4722
Ki 7.6 7.6 25.1 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 7.5 7.5 31.6 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.5 7.5 31.6 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 7.5 7.5 31.6 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.5 7.5 31.6 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 7.4 7.4 39.8 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 7.4 7.4 39.8 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 7.3 7.3 50.1 1
Tyrosine-protein kinase Srms
CHEMBL5703
Ki 7.3 7.3 50.1 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase Fer
CHEMBL3982
Ki 7.2 7.2 63.1 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 7.1 7.1 79.4 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 7.1 7.1 79.4 1
Focal adhesion kinase 1
CHEMBL2695
Ki 7.1 7.1 79.4 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 7.0 7.0 100.0 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 7.0 7.0 100.0 1
Misshapen-like kinase 1
CHEMBL5518
Ki 7.0 7.0 100.0 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.9 6.9 125.9 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.9 6.9 125.9 1
Insulin receptor
CHEMBL1981
Ki 6.8 6.8 158.5 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 6.8 6.8 158.5 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 6.8 6.8 158.5 1
Mitogen-activated protein kinase 13
CHEMBL2939
Ki 6.7 6.7 199.5 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.7 6.7 199.5 1
ALK tyrosine kinase receptor
CHEMBL4247
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
Ki 6.5 6.5 316.2 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 6.4 6.4 398.1 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 1 Ki = 0.5012 nM 9.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 1.0 nM 9.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor UFO Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase ROS Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
High affinity nerve growth factor receptor Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mast/stem cell growth factor receptor Kit Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase BTK Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
BDNF/NT-3 growth factors receptor Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine