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Compound Detail

CHEMBL1969537

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S=c1[nH]nc2c3c4c(sc3n3c(=S)[nH]nc3n12)CCC4

Basic Information

ChEMBL ID CHEMBL1969537
Phase Preclinical
Structure Type MOL
InChI Key VNGYQBMDQMDALH-UHFFFAOYSA-N
54
Targets
54
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
2.80
ALogP
7
HBA
2
HBD
66.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8N6S3
MW 320.43
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness -1.91

Activity Summary

Ki 54 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
Ki 8.1 8.1 7.9 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 7.6 7.6 25.1 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
Ki 7.5 7.5 31.6 1
Death-associated protein kinase 3
CHEMBL2468
Ki 7.5 7.5 31.6 1
Casein kinase II subunit alpha
CHEMBL3629
Ki 7.1 7.1 79.4 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 7.1 7.1 79.4 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 7.0 7.0 100.0 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 6.7 6.7 199.5 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
Ki 6.7 6.7 199.5 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 6.6 6.6 251.2 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.5 6.5 316.2 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 6.4 6.4 398.1 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 6.4 6.4 398.1 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 6.3 6.3 501.2 1
SRSF protein kinase 1
CHEMBL4375
Ki 6.3 6.3 501.2 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
Ki 6.3 6.3 501.2 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 6.2 6.2 631.0 1
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 6.1 6.1 794.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.1 6.1 794.3 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 6.0 6.0 1000.0 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
Ki 6.0 6.0 1000.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 6.0 6.0 1000.0 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 5.9 5.9 1258.9 1
Aurora kinase B
CHEMBL2185
Ki 5.9 5.9 1258.9 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
Ki 5.9 5.9 1258.9 1
Lymphokine-activated killer T-cell-originated protein kinase
CHEMBL4896
Ki 5.9 5.9 1258.9 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 5.9 5.9 1258.9 1
MAP kinase-activated protein kinase 3
CHEMBL4670
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.8 5.8 1584.9 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 5.8 5.8 1584.9 1
MAP kinase-activated protein kinase 5
CHEMBL3094
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
Ki 5.7 5.7 1995.3 1
MAP kinase-activated protein kinase 2
CHEMBL2208
Ki 5.7 5.7 1995.3 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 5.7 5.7 1995.3 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
Ki 5.7 5.7 1995.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.6 5.6 2511.9 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 5.6 5.6 2511.9 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 5.6 5.6 2511.9 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 5.5 5.5 3162.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 5.5 5.5 3162.3 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
Ki 5.5 5.5 3162.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-2 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase II subunit alpha Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type II subunit delta Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase ROS Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK1 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
High affinity nerve growth factor receptor Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-5 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
SRSF protein kinase 1 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine