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Compound Detail

CHEMBL1964444

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Cc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1

Basic Information

ChEMBL ID CHEMBL1964444
Phase Preclinical
Structure Type MOL
InChI Key YEKVTSRZMPLPFK-UHFFFAOYSA-N
22
Targets
22
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
4.60
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.71
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 C17H13F3N4O
MW 346.31
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.82

Activity Summary

Ki 22 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
Ki 7.1 7.1 79.4 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 7.0 7.0 100.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 7.0 7.0 100.0 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 6.8 6.8 158.5 1
Cyclin-dependent kinase 8
CHEMBL5719
Ki 6.7 6.7 199.5 1
Misshapen-like kinase 1
CHEMBL5518
Ki 6.7 6.7 199.5 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 6.6 6.6 251.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.6 6.6 251.2 1
Aurora kinase B
CHEMBL2185
Ki 6.6 6.6 251.2 1
Casein kinase II subunit alpha
CHEMBL3629
Ki 6.6 6.6 251.2 1
Activin receptor type-1
CHEMBL5903
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
Ki 6.5 6.5 316.2 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 6.5 6.5 316.2 1
Protein-tyrosine kinase 6
CHEMBL4601
Ki 6.4 6.4 398.1 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 6.3 6.3 501.2 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.1 6.1 794.3 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 6.0 6.0 1000.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.9 5.9 1258.9 1
Lymphokine-activated killer T-cell-originated protein kinase
CHEMBL4896
Ki 5.7 5.7 1995.3 1
Macrophage-stimulating protein receptor
CHEMBL2689
Ki 5.6 5.6 2511.9 1
Protein kinase C gamma type
CHEMBL2938
Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase II subunit alpha Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Activin receptor type-1 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-3 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein-tyrosine kinase 6 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 1 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 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... -
Serine/threonine-protein kinase D3 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Lymphokine-activated killer T-cell-originated protein kinase Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine