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Compound Detail

CHEMBL1973540

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O=C1Nc2ccc3ncsc3c2C1=CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1

Basic Information

ChEMBL ID CHEMBL1973540
Phase Preclinical
Structure Type MOL
InChI Key GCYXEGSPUDSZJY-UHFFFAOYSA-N
102
Targets
102
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.90
ALogP
7
HBA
3
HBD
113.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15N5O3S2
MW 449.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

Ki 102 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 8.5 8.5 3.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 8.5 8.5 3.2 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 8.5 8.5 3.2 1
Aurora kinase B
CHEMBL2185
Ki 8.4 8.4 4.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 8.4 8.4 4.0 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 8.4 8.4 4.0 1
Serine/threonine-protein kinase 17A
CHEMBL4525
Ki 8.4 8.4 4.0 1
Serine/threonine-protein kinase N2
CHEMBL3032
Ki 8.2 8.2 6.3 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 8.2 8.2 6.3 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 8.2 8.2 6.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 8.1 8.1 7.9 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 8.1 8.1 7.9 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 8.0 8.0 10.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 7.9 7.9 12.6 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 7.9 7.9 12.6 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 7.9 7.9 12.6 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 7.9 7.9 12.6 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 7.8 7.8 15.8 1
Aurora kinase A
CHEMBL4722
Ki 7.8 7.8 15.8 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 7.8 7.8 15.8 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 7.7 7.7 19.9 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 7.7 7.7 19.9 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 7.7 7.7 19.9 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 7.7 7.7 19.9 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 7.6 7.6 25.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.6 7.6 25.1 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 7.5 7.5 31.6 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 7.4 7.4 39.8 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 7.4 7.4 39.8 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 7.3 7.3 50.1 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 7.2 7.2 63.1 1
Death-associated protein kinase 3
CHEMBL2468
Ki 7.1 7.1 79.4 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
Ki 7.1 7.1 79.4 1
Casein kinase I isoform delta
CHEMBL2828
Ki 7.1 7.1 79.4 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 7.1 7.1 79.4 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 7.1 7.1 79.4 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 6.9 6.9 125.9 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 6.9 6.9 125.9 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 6.9 6.9 125.9 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 6.9 6.9 125.9 1
cGMP-dependent protein kinase 1
CHEMBL4273
Ki 6.9 6.9 125.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 6.9 6.9 125.9 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
Ki 6.9 6.9 125.9 1
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 6.9 6.9 125.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 3 Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
5'-AMP-activated protein kinase catalytic subunit alpha-1 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha 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... -
Maternal embryonic leucine zipper kinase Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase N2 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 7.943 nM 8.1 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 BRSK1 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 3 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A 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... -
Serine/threonine-protein kinase Sgk2 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