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Compound Detail

CHEMBL1974254

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CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1

Basic Information

ChEMBL ID CHEMBL1974254
Phase Preclinical
Structure Type MOL
InChI Key MHCPAORAYMTGCZ-UHFFFAOYSA-N
49
Targets
49
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
5.99
ALogP
7
HBA
3
HBD
107.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N6O2S
MW 484.59
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.48

Activity Summary

Ki 49 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 9.6 9.6 0.3 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 9.2 9.2 0.6 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 8.8 8.8 1.6 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 8.6 8.6 2.5 1
NT-3 growth factor receptor
CHEMBL5608
Ki 8.6 8.6 2.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 8.4 8.4 4.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 8.3 8.3 5.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 8.2 8.2 6.3 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 8.1 8.1 7.9 1
Aurora kinase A
CHEMBL4722
Ki 8.0 8.0 10.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 7.9 7.9 12.6 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase Fer
CHEMBL3982
Ki 7.7 7.7 19.9 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 7.5 7.5 31.6 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 7.5 7.5 31.6 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.5 7.5 31.6 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 7.3 7.3 50.1 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.2 7.2 63.1 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 7.1 7.1 79.4 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 6.9 6.9 125.9 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.8 6.8 158.5 1
Misshapen-like kinase 1
CHEMBL5518
Ki 6.7 6.7 199.5 1
Tyrosine-protein kinase SYK
CHEMBL2599
Ki 6.7 6.7 199.5 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 6.6 6.6 251.2 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 6.6 6.6 251.2 1
Insulin receptor
CHEMBL1981
Ki 6.5 6.5 316.2 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
Ki 6.4 6.4 398.1 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 6.4 6.4 398.1 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase Fes/Fps
CHEMBL5455
Ki 6.3 6.3 501.2 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 6.1 6.1 794.3 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
Ki 6.0 6.0 1000.0 1
Death-associated protein kinase 3
CHEMBL2468
Ki 6.0 6.0 1000.0 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
Ki 5.9 5.9 1258.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.5 5.5 3162.3 1
Lymphokine-activated killer T-cell-originated protein kinase
CHEMBL4896
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 5.3 5.3 5011.9 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.2 5.2 6309.6 1
MAP kinase-activated protein kinase 2
CHEMBL2208
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 5.1 5.1 7943.3 1
LIM domain kinase 1
CHEMBL3836
Ki 5.0 5.0 10000.0 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 1 Ki = 0.2512 nM 9.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 0.631 nM 9.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck 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... -
NT-3 growth factor receptor Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 5.012 nM 8.3 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... -
Mast/stem cell growth factor receptor Kit Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor UFO Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fer Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Hepatocyte growth factor receptor Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
High affinity nerve growth factor receptor Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine