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Compound Detail

CHEMBL1994538

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O=C(Nc1cnccn1)Nc1ccnc2c(C(F)(F)F)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1994538
Phase Preclinical
Structure Type MOL
InChI Key FGLPGUCHBHILNS-UHFFFAOYSA-N
18
Targets
18
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 -1.75

Activity Summary

Ki 18 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 8.2 8.2 6.3 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 7.8 7.8 15.8 1
Casein kinase II subunit alpha
CHEMBL3629
 Ki 7.4 7.4 39.8 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 6.6 6.6 251.2 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 6.4 6.4 398.1 1
Dual specificity protein kinase CLK2
CHEMBL4225
 Ki 6.1 6.1 794.3 1
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 6.1 6.1 794.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 Ki 6.0 6.0 1000.0 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 6.0 6.0 1000.0 1
LIM domain kinase 1
CHEMBL3836
 Ki 5.8 5.8 1584.9 1
Cyclin-dependent kinase 1
CHEMBL308
 Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
 Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 5.4 5.4 3981.1 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 5.4 5.4 3981.1 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 Ki 5.3 5.3 5011.9 1
Casein kinase I isoform delta
CHEMBL2828
 Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 alpha Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase II subunit alpha Ki = 39.81 nM 7.4 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... -
Dual specificity protein kinase CLK4 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 3 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase BRSK1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine