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Compound Detail

CHEMBL1993661

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CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl

Basic Information

ChEMBL ID CHEMBL1993661
Phase Preclinical
Structure Type MOL
InChI Key OWRXHGAFWZFFCW-UHFFFAOYSA-N
119
Targets
119
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

479.9
MW (Da)
3.55
ALogP
9
HBA
3
HBD
123.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN5O5S
MW 479.95
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

Ki 119 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
Ki 9.5 9.5 0.3 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 9.4 9.4 0.4 1
MAP/microtubule affinity-regulating kinase 4
CHEMBL5754
Ki 9.3 9.3 0.5 1
Mitogen-activated protein kinase kinase kinase 10
CHEMBL2873
Ki 9.1 9.1 0.8 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 9.1 9.1 0.8 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 9.0 9.0 1.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 9.0 9.0 1.0 1
Serine/threonine-protein kinase SIK2
CHEMBL5699
Ki 9.0 9.0 1.0 1
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
Ki 8.9 8.9 1.3 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 8.8 8.8 1.6 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 8.8 8.8 1.6 1
Focal adhesion kinase 1
CHEMBL2695
Ki 8.5 8.5 3.2 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 8.5 8.5 3.2 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 8.5 8.5 3.2 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 8.5 8.5 3.2 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 8.4 8.4 4.0 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 8.4 8.4 4.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
Ki 8.4 8.4 4.0 1
ALK tyrosine kinase receptor
CHEMBL4247
Ki 8.4 8.4 4.0 1
Activated CDC42 kinase 1
CHEMBL4599
Ki 8.4 8.4 4.0 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 8.3 8.3 5.0 1
Aurora kinase A
CHEMBL4722
Ki 8.3 8.3 5.0 1
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 8.3 8.3 5.0 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 8.2 8.2 6.3 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 8.2 8.2 6.3 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
Ki 8.2 8.2 6.3 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 8.2 8.2 6.3 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 8.2 8.2 6.3 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 8.1 8.1 7.9 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 8.1 8.1 7.9 1
Macrophage-stimulating protein receptor
CHEMBL2689
Ki 8.1 8.1 7.9 1
Testis-specific serine/threonine-protein kinase 1
CHEMBL6003
Ki 8.1 8.1 7.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 8.0 8.0 10.0 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 7.9 7.9 12.6 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.9 7.9 12.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.8 7.8 15.8 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
Ki 7.8 7.8 15.8 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
Ki 7.7 7.7 19.9 1
LIM domain kinase 1
CHEMBL3836
Ki 7.7 7.7 19.9 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 7.7 7.7 19.9 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 7.6 7.6 25.1 1
Mitogen-activated protein kinase 10
CHEMBL2637
Ki 7.6 7.6 25.1 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 7.6 7.6 25.1 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 7.6 7.6 25.1 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 7.6 7.6 25.1 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 7.5 7.5 31.6 1
Cyclin-dependent kinase 7
CHEMBL3055
Ki 7.5 7.5 31.6 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 7.5 7.5 31.6 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
Ki 7.5 7.5 31.6 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 7.4 7.4 39.8 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 = 0.3162 nM 9.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase ROS Ki = 0.3981 nM 9.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 4 Ki = 0.5012 nM 9.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase 10 Ki = 0.7943 nM 9.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 0.7943 nM 9.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 1.0 nM 9.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase SIK2 Ki = 1.0 nM 9.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 1.0 nM 9.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase kinase 2 Ki = 1.259 nM 8.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PAK 4 Ki = 1.585 nM 8.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 3 Ki = 1.585 nM 8.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leukocyte tyrosine kinase receptor Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Focal adhesion kinase 1 Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ITK/TSK Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
ALK tyrosine kinase receptor Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 4 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 1 Ki = 3.981 nM 8.4 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... -
Activated CDC42 kinase 1 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine