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Compound Detail

CHEMBL261237

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N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261237
Phase Preclinical
Structure Type MOL
InChI Key JLOXTZFYJNCPIS-FYWRMAATSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.23
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12F3N3S
MW 335.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.75 6.75 180.0 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
 IC50 6.66 6.66 220.0 1
Transcription factor Jun
CHEMBL4977
 IC50 5.69 5.69 2030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 180.0 nM 6.75 Inhibition of NS3-associated HCV viral helicase activity using RNA substrate 18077363
Dual specificity mitogen-activated protein kinase kinase 2 IC50 = 220.0 nM 6.66 Inhibition of MEK2 18077363
Transcription factor Jun IC50 = 2030.0 nM 5.69 Inhibition of AP1 activity 18077363

Literature References

PubMed DOI Target Context # Activities
18077363 10.1073/pnas.0708800104 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Dual specificity mitogen-activated protein kinase kinase 2 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
18077363 10.1073/pnas.0708800104 Mitogen-activated protein kinase 3 2
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1D 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1G 1
- 10.6019/CHEMBL3301361 No relevant target 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 delta 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit gamma 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type IV 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase kinase 2 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
18077363 10.1073/pnas.0708800104 Dual specificity mitogen-activated protein kinase kinase 4 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase-like 1 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase Chk2 1

Data from ChEMBL 36 via Core Engine