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Compound Detail

CHEMBL1989856

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Cc1c(C=O)c(O)n2c(nc3ccccc32)c1C#N

Basic Information

ChEMBL ID CHEMBL1989856
Phase Preclinical
Structure Type MOL
InChI Key UPITUWGOTMBQLX-UHFFFAOYSA-N
25
Targets
25
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

251.2
MW (Da)
2.19
ALogP
5
HBA
1
HBD
78.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9N3O2
MW 251.25
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.18

Activity Summary

Ki 25 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II subunit alpha
CHEMBL3629
Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 7.0 7.0 100.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.8 6.8 158.5 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 6.4 6.4 398.1 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 6.3 6.3 501.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.2 6.2 631.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 6.1 6.1 794.3 1
Aurora kinase A
CHEMBL4722
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 6.1 6.1 794.3 1
Death-associated protein kinase 3
CHEMBL2468
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
Ki 5.9 5.9 1258.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.9 5.9 1258.9 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 5.8 5.8 1584.9 1
Casein kinase I isoform delta
CHEMBL2828
Ki 5.7 5.7 1995.3 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.5 5.5 3162.3 1
LIM domain kinase 1
CHEMBL3836
Ki 5.5 5.5 3162.3 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.4 5.4 3981.1 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 5.3 5.3 5011.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.3 5.3 5011.9 1
Aurora kinase B
CHEMBL2185
Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II subunit alpha Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK3 Ki = 100.0 nM 7.0 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... -
Tyrosine-protein kinase Blk Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ITK/TSK Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src 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... -
Casein kinase I isoform delta Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine