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Compound Detail

CHEMBL1973483

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O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(C(F)(F)F)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1973483
Phase Preclinical
Structure Type MOL
InChI Key XFRYMFRHCLWJQY-UHFFFAOYSA-N
20
Targets
20
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
5.31
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10F6N4O
MW 400.28
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.69

Activity Summary

Ki 20 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 8.3 8.3 5.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 8.1 8.1 7.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 6.8 6.8 158.5 1
SRSF protein kinase 1
CHEMBL4375
 Ki 5.8 5.8 1584.9 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
 Ki 5.8 5.8 1584.9 1
Aurora kinase B
CHEMBL2185
 Ki 5.7 5.7 1995.3 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 Ki 5.7 5.7 1995.3 1
Casein kinase I isoform gamma-3
CHEMBL5084
 Ki 5.6 5.6 2511.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 5.5 5.5 3162.3 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 5.4 5.4 3981.1 1
Lymphokine-activated killer T-cell-originated protein kinase
CHEMBL4896
 Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
 Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 5.2 5.2 6309.6 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
 Ki 5.2 5.2 6309.6 1
Protein kinase C zeta type
CHEMBL3438
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 alpha Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 7.943 nM 8.1 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... -
5'-AMP-activated protein kinase catalytic subunit alpha-1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
SRSF protein kinase 1 Ki = 1584.89 nM 5.8 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... -
Homeodomain-interacting protein kinase 4 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-activated protein kinase 2 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 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 = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase 20 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Lymphokine-activated killer T-cell-originated protein kinase Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 3 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PAK 1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C zeta type Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine