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Compound Detail

CHEMBL2002407

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COc1cc(C=C(C#N)c2n[nH]c(N)c2C#N)ccc1O

Basic Information

ChEMBL ID CHEMBL2002407
Phase Preclinical
Structure Type MOL
InChI Key WCAKSXQRFBVWDG-UHFFFAOYSA-N
25
Targets
25
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
1.64
ALogP
6
HBA
3
HBD
131.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N5O2
MW 281.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.91

Activity Summary

Ki 25 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II subunit alpha
CHEMBL3629
Ki 8.3 8.3 5.0 1
Death-associated protein kinase 3
CHEMBL2468
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.6 6.6 251.2 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 6.2 6.2 631.0 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 6.2 6.2 631.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 6.1 6.1 794.3 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
Ki 6.1 6.1 794.3 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 6.0 6.0 1000.0 1
LIM domain kinase 1
CHEMBL3836
Ki 5.9 5.9 1258.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.9 5.9 1258.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 5.9 5.9 1258.9 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 5.9 5.9 1258.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 5.8 5.8 1584.9 1
Aurora kinase B
CHEMBL2185
Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 5.8 5.8 1584.9 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.6 5.6 2511.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.6 5.6 2511.9 1
Aurora kinase A
CHEMBL4722
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.4 5.4 3981.1 1
Casein kinase I isoform delta
CHEMBL2828
Ki 5.3 5.3 5011.9 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II subunit alpha Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 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 = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-2 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 1 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk 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 = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B 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... -
Tyrosine-protein kinase Lck Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK3 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine