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Compound Detail

CHEMBL1975256

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Nc1nonc1-n1nnc(C(=O)NN=Cc2cccs2)c1-c1cccs1

Basic Information

ChEMBL ID CHEMBL1975256
Phase Preclinical
Structure Type MOL
InChI Key DZCWNAMURCVSNJ-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
1.79
ALogP
11
HBA
2
HBD
137.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N8O2S2
MW 386.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.87

Activity Summary

Ki 14 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 7.2 7.2 63.1 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.8 6.8 158.5 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 6.1 6.1 794.3 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 5.8 5.8 1584.9 1
Aurora kinase A
CHEMBL4722
Ki 5.8 5.8 1584.9 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 5.7 5.7 1995.3 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 5.6 5.6 2511.9 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 5.5 5.5 3162.3 1
Protein kinase C delta type
CHEMBL2996
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase N2
CHEMBL3032
Ki 5.3 5.3 5011.9 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.3 5.3 5011.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
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 alpha Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase N2 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 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