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Compound Detail

CHEMBL1983309

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COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(OC)c1

Basic Information

ChEMBL ID CHEMBL1983309
Phase Preclinical
Structure Type MOL
InChI Key UNVKXVCDLOLPJE-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

348.8
MW (Da)
4.22
ALogP
5
HBA
1
HBD
60.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClN2O3S
MW 348.81
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.13

Activity Summary

Ki 15 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.3 6.3 501.2 1
Aurora kinase B
CHEMBL2185
Ki 6.2 6.2 631.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.2 6.2 631.0 1
Serine/threonine-protein kinase DCLK1
CHEMBL5683
Ki 6.2 6.2 631.0 1
NT-3 growth factor receptor
CHEMBL5608
Ki 6.1 6.1 794.3 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 6.0 6.0 1000.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 6.0 6.0 1000.0 1
Tyrosine-protein kinase Fes/Fps
CHEMBL5455
Ki 6.0 6.0 1000.0 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 5.8 5.8 1584.9 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 5.5 5.5 3162.3 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase 17A
CHEMBL4525
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.2 5.2 6309.6 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase DCLK1 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
NT-3 growth factor receptor Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fes/Fps Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 1 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine