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Compound Detail

CHEMBL1984162

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

Basic Information

ChEMBL ID CHEMBL1984162
Phase Preclinical
Structure Type MOL
InChI Key CFIBXVQLBVNOHW-UHFFFAOYSA-N
80
Targets
80
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

527.6
MW (Da)
5.72
ALogP
10
HBA
2
HBD
126.1
PSA (Ų)
0.24
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 C29H33N7O3
MW 527.63
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.01

Activity Summary

Ki 80 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 9.0 9.0 1.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 8.7 8.7 2.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 8.7 8.7 2.0 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 8.4 8.4 4.0 1
Aurora kinase B
CHEMBL2185
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 8.1 8.1 7.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 8.1 8.1 7.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 8.1 8.1 7.9 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 8.1 8.1 7.9 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 8.0 8.0 10.0 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 8.0 8.0 10.0 1
NT-3 growth factor receptor
CHEMBL5608
Ki 8.0 8.0 10.0 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 8.0 8.0 10.0 1
Tyrosine-protein kinase SYK
CHEMBL2599
Ki 8.0 8.0 10.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.9 7.9 12.6 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 7.8 7.8 15.8 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 7.6 7.6 25.1 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 7.5 7.5 31.6 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 7.5 7.5 31.6 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 7.4 7.4 39.8 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 7.4 7.4 39.8 1
Focal adhesion kinase 1
CHEMBL2695
Ki 7.4 7.4 39.8 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.4 7.4 39.8 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 7.4 7.4 39.8 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 7.3 7.3 50.1 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 7.3 7.3 50.1 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 7.3 7.3 50.1 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.2 7.2 63.1 1
Death-associated protein kinase 3
CHEMBL2468
Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase Fer
CHEMBL3982
Ki 7.1 7.1 79.4 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
Ki 7.1 7.1 79.4 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 7.1 7.1 79.4 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 7.1 7.1 79.4 1
Calcium/calmodulin-dependent protein kinase type 1
CHEMBL2493
Ki 7.1 7.1 79.4 1
Insulin receptor
CHEMBL1981
Ki 7.0 7.0 100.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 7.0 7.0 100.0 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 6.8 6.8 158.5 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.8 6.8 158.5 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 6.8 6.8 158.5 1
Epidermal growth factor receptor
CHEMBL203
Ki 6.7 6.7 199.5 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.7 6.7 199.5 1
Casein kinase I isoform delta
CHEMBL2828
Ki 6.7 6.7 199.5 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 6.6 6.6 251.2 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
Ki 6.5 6.5 316.2 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.5 6.5 316.2 1
Mitogen-activated protein kinase 13
CHEMBL2939
Ki 6.5 6.5 316.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase FRK Ki = 1.0 nM 9.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 1 Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Maternal embryonic leucine zipper kinase Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 3.981 nM 8.4 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... -
Tyrosine-protein kinase receptor UFO Ki = 7.943 nM 8.1 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... -
Fibroblast growth factor receptor 1 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 7.943 nM 8.1 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... -
NT-3 growth factor receptor Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase SYK Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK3 Ki = 10.0 nM 8.0 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... -
Serine/threonine-protein kinase MARK2 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Insulin-like growth factor 1 receptor Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ephrin type-A receptor 2 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine