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Compound Detail

CHEMBL1983111

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CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12

Basic Information

ChEMBL ID CHEMBL1983111
Phase Preclinical
Structure Type MOL
InChI Key RYYNGWLOYLRZLK-UHFFFAOYSA-N
122
Targets
122
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
4.06
ALogP
6
HBA
3
HBD
99.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F3N6O2
MW 474.49
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.97

Activity Summary

Ki 122 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
Ki 9.2 9.2 0.6 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 8.5 8.5 3.2 1
Tyrosine-protein kinase Fer
CHEMBL3982
Ki 8.5 8.5 3.2 1
Serine/threonine-protein kinase 17A
CHEMBL4525
Ki 8.5 8.5 3.2 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 8.4 8.4 4.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 8.4 8.4 4.0 1
Aurora kinase A
CHEMBL4722
Ki 8.4 8.4 4.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 8.3 8.3 5.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 8.2 8.2 6.3 1
Focal adhesion kinase 1
CHEMBL2695
Ki 8.1 8.1 7.9 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 8.0 8.0 10.0 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 8.0 8.0 10.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
Ki 7.9 7.9 12.6 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 7.9 7.9 12.6 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
Ki 7.9 7.9 12.6 1
Tyrosine-protein kinase Fes/Fps
CHEMBL5455
Ki 7.9 7.9 12.6 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 7.8 7.8 15.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.8 7.8 15.8 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 7.8 7.8 15.8 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
Ki 7.8 7.8 15.8 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 7.8 7.8 15.8 1
Macrophage-stimulating protein receptor
CHEMBL2689
Ki 7.7 7.7 19.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.7 7.7 19.9 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 7.7 7.7 19.9 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 7.7 7.7 19.9 1
Insulin receptor
CHEMBL1981
Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 7.6 7.6 25.1 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase SYK
CHEMBL2599
Ki 7.5 7.5 31.6 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 7.5 7.5 31.6 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 7.5 7.5 31.6 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 7.5 7.5 31.6 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 7.4 7.4 39.8 1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
Ki 7.4 7.4 39.8 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 7.4 7.4 39.8 1
NT-3 growth factor receptor
CHEMBL5608
Ki 7.4 7.4 39.8 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 7.4 7.4 39.8 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 7.3 7.3 50.1 1
Testis-specific serine/threonine-protein kinase 1
CHEMBL6003
Ki 7.3 7.3 50.1 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.2 7.2 63.1 1
Platelet-derived growth factor receptor beta
CHEMBL1913
Ki 7.2 7.2 63.1 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.2 7.2 63.1 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 7.2 7.2 63.1 1
Activated CDC42 kinase 1
CHEMBL4599
Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 7.1 7.1 79.4 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 7.1 7.1 79.4 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 7.1 7.1 79.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 0.631 nM 9.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fer Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ITK/TSK Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 3 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Focal adhesion kinase 1 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 1 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TBK1 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fes/Fps Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
3-phosphoinositide-dependent protein kinase 1 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 3 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk1 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine