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Compound Detail

CHEMBL2003817

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O=C(Nc1cnccn1)Nc1ccnc2cc(C(F)(F)F)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2003817
Phase Preclinical
Structure Type MOL
InChI Key UWQBVYXTLXNIOO-UHFFFAOYSA-N
24
Targets
24
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
3.69
ALogP
4
HBA
2
HBD
79.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10F3N5O
MW 333.27
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.80

Activity Summary

Ki 24 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 7.6 7.6 25.1 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 7.4 7.4 39.8 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 Ki 6.7 6.7 199.5 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 Ki 6.2 6.2 631.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 Ki 6.2 6.2 631.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
 Ki 6.0 6.0 1000.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 6.0 6.0 1000.0 1
Aurora kinase B
CHEMBL2185
 Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 5.5 5.5 3162.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
 Ki 5.5 5.5 3162.3 1
LIM domain kinase 1
CHEMBL3836
 Ki 5.4 5.4 3981.1 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 5.3 5.3 5011.9 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
 Ki 5.2 5.2 6309.6 1
Casein kinase I isoform gamma-2
CHEMBL2543
 Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 alpha Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 630.96 nM 6.2 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... -
Serine/threonine-protein kinase Sgk2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-3 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-2 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine