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Compound Detail

CHEMBL1979970

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CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12

Basic Information

ChEMBL ID CHEMBL1979970
Phase Preclinical
Structure Type MOL
InChI Key BQWACEUCYSZDBQ-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
3.04
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13F2N5O
MW 317.30
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.58

Activity Summary

Ki 12 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 7.6 7.6 25.1 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 7.6 7.6 25.1 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 7.2 7.2 63.1 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 6.8 6.8 158.5 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 6.6 6.6 251.2 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.7 5.7 1995.3 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 5.5 5.5 3162.3 1
Casein kinase II subunit alpha
CHEMBL3629
Ki 5.3 5.3 5011.9 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 5.3 5.3 5011.9 1
Mitogen-activated protein kinase 1
CHEMBL4040
Ki 5.2 5.2 6309.6 1
LIM domain kinase 1
CHEMBL3836
Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase II subunit alpha Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
STE20-like serine/threonine-protein kinase Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine