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Compound Detail

CHEMBL261238

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CN(c1cccnc1)c1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261238
Phase Preclinical
Structure Type MOL
InChI Key CUIQYXHABOOZFA-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

404.8
MW (Da)
5.20
ALogP
6
HBA
1
HBD
77.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14ClFN6
MW 404.84
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.92

Activity Summary

IC50 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 8
CHEMBL4899
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 8 IC50 = 50.0 nM 7.3 Inhibition of Tpl2 kinase 18077363

Literature References

PubMed DOI Target Context # Activities
18077363 10.1073/pnas.0708800104 Unchecked 3
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit delta 1
18077363 10.1073/pnas.0708800104 Dual specificity protein kinase CLK1 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase Chk2 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 25 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 6 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 2 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase kinase 2 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type IV 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit gamma 1
18077363 10.1073/pnas.0708800104 Mitogen-activated protein kinase kinase kinase 8 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit beta 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1G 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1D 1
18077363 10.1073/pnas.0708800104 5'-AMP-activated protein kinase catalytic subunit alpha-2 1
18077363 10.1073/pnas.0708800104 Proto-oncogene tyrosine-protein kinase Src 1
18077363 10.1073/pnas.0708800104 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine