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Compound Detail

CHEMBL1970522

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COc1cc(C=C2SC(=Nc3ccccc3)NC2=O)ccc1O

Basic Information

ChEMBL ID CHEMBL1970522
Phase Preclinical
Structure Type MOL
InChI Key JOIUJUJSHIHBDT-UHFFFAOYSA-N
48
Targets
48
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.29
ALogP
5
HBA
2
HBD
70.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O3S
MW 326.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.93

Activity Summary

Ki 48 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Death-associated protein kinase 3
CHEMBL2468
Ki 7.8 7.8 15.8 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 7.6 7.6 25.1 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 7.5 7.5 31.6 1
Casein kinase II subunit alpha
CHEMBL3629
Ki 7.5 7.5 31.6 1
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 7.1 7.1 79.4 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
Ki 6.8 6.8 158.5 1
Epidermal growth factor receptor
CHEMBL203
Ki 6.7 6.7 199.5 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase 17A
CHEMBL4525
Ki 6.3 6.3 501.2 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 6.2 6.2 631.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
Ki 6.2 6.2 631.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.1 6.1 794.3 1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform
CHEMBL2349
Ki 6.1 6.1 794.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.0 6.0 1000.0 1
Casein kinase I isoform delta
CHEMBL2828
Ki 6.0 6.0 1000.0 1
Testis-specific serine/threonine-protein kinase 1
CHEMBL6003
Ki 6.0 6.0 1000.0 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 5.8 5.8 1584.9 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.8 5.8 1584.9 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 5.8 5.8 1584.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.7 5.7 1995.3 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 5.7 5.7 1995.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 4
CHEMBL1075115
Ki 5.7 5.7 1995.3 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 5.7 5.7 1995.3 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
Ki 5.7 5.7 1995.3 1
Casein kinase I isoform gamma-1
CHEMBL2426
Ki 5.6 5.6 2511.9 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.6 5.6 2511.9 1
Lymphokine-activated killer T-cell-originated protein kinase
CHEMBL4896
Ki 5.6 5.6 2511.9 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 5.5 5.5 3162.3 1
Aurora kinase B
CHEMBL2185
Ki 5.5 5.5 3162.3 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL4121
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 5.4 5.4 3981.1 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 5.3 5.3 5011.9 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.3 5.3 5011.9 1
Mitogen-activated protein kinase 12
CHEMBL4674
Ki 5.2 5.2 6309.6 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 5.2 5.2 6309.6 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 5.2 5.2 6309.6 1
SRSF protein kinase 1
CHEMBL4375
Ki 5.2 5.2 6309.6 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 5.2 5.2 6309.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.1 5.1 7943.3 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Death-associated protein kinase 3 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase II subunit alpha Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cell division cycle 7-related protein kinase Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-3 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-2 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Epidermal growth factor receptor Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Testis-specific serine/threonine-protein kinase 1 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine