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Compound Detail

CHEMBL1987054

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COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(Cl)c5o4)cc3)c3c(N)ncnc32)CC1

Basic Information

ChEMBL ID CHEMBL1987054
Phase Preclinical
Structure Type MOL
InChI Key NFKMFNBKEOQNPZ-UHFFFAOYSA-N
57
Targets
57
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

548.0
MW (Da)
6.07
ALogP
10
HBA
2
HBD
126.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30ClN7O3
MW 548.05
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.11

Activity Summary

Ki 57 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 8.3 8.3 5.0 1
Aurora kinase A
CHEMBL4722
Ki 8.1 8.1 7.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 8.0 8.0 10.0 1
Aurora kinase B
CHEMBL2185
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 7.6 7.6 25.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.6 7.6 25.1 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.5 7.5 31.6 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 7.5 7.5 31.6 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 7.5 7.5 31.6 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 7.3 7.3 50.1 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 7.3 7.3 50.1 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 7.2 7.2 63.1 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 7.2 7.2 63.1 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 7.2 7.2 63.1 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 7.1 7.1 79.4 1
Death-associated protein kinase 3
CHEMBL2468
Ki 7.1 7.1 79.4 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 7.1 7.1 79.4 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 7.0 7.0 100.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.0 7.0 100.0 1
Insulin receptor
CHEMBL1981
Ki 7.0 7.0 100.0 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 7.0 7.0 100.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.9 6.9 125.9 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 6.9 6.9 125.9 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 6.8 6.8 158.5 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 6.8 6.8 158.5 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 6.7 6.7 199.5 1
Casein kinase I isoform delta
CHEMBL2828
Ki 6.7 6.7 199.5 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.5 6.5 316.2 1
Calcium/calmodulin-dependent protein kinase type 1
CHEMBL2493
Ki 6.4 6.4 398.1 1
Mitogen-activated protein kinase 13
CHEMBL2939
Ki 6.3 6.3 501.2 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 6.3 6.3 501.2 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 6.3 6.3 501.2 1
Epidermal growth factor receptor
CHEMBL203
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.1 6.1 794.3 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 6.0 6.0 1000.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
Ki 6.0 6.0 1000.0 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 5.9 5.9 1258.9 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 5.7 5.7 1995.3 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
Ki 5.6 5.6 2511.9 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.6 5.6 2511.9 1
Mitogen-activated protein kinase 12
CHEMBL4674
Ki 5.6 5.6 2511.9 1
LIM domain kinase 1
CHEMBL3836
Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 1 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MARK2 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK3 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 3 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine