Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL313417

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313417
Phase Preclinical
Structure Type MOL
InChI Key YOELZIQOLWZLQC-UHFFFAOYSA-N

Known Names

SK&F-86002 SK-86002
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

297.4
MW (Da)
3.86
ALogP
4
HBA
0
HBD
30.7
PSA (Ų)
0.72
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 C16H12FN3S
MW 297.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.52

Activity Summary

IC50 11 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.96 6.3175 110.0 4
MAP kinase p38
CHEMBL2094115
 IC50 6.4 5.486 400.0 5
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.27 5.27 5400.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 110.0 nM 6.96 Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells... 19928858
Mitogen-activated protein kinase 14 IC50 = 400.0 nM 6.4 In vitro inhibitory concentration against Mitogen-activated protein kinase p38 a... 14561090
MAP kinase p38 IC50 = 400.0 nM 6.4 In vitro inhibitory concentration against radioligand [3H]SB-202190 binding to C... 8831759
MAP kinase p38 IC50 = 520.0 nM 6.28 Inhibition of p38 MAP kinase related interleukin (IL1-beta (cytokine) release fr... 12061876
Mitogen-activated protein kinase 14 IC50 = 820.0 nM 6.09 Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)... 19928858
Mitogen-activated protein kinase 14 IC50 = 1500.0 nM 5.82 Inhibition of p38alpha (unknown origin) 36490325
Prostaglandin G/H synthase 1 IC50 = 5400.0 nM 5.27 Inhibitory concentration against Prostaglandin H2 synthase 1 (PGHS-1) from ram s... 8831759
MAP kinase p38 IC50 = 5500.0 nM 5.26 Inhibition of p38 MAP kinase related TNF-alpha release from peripheral blood mon... 12061876
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 10000.0 nM 5.0 Inhibitory concentration against 5-lipoxygenase in rat RBL-1 cells 8831759
MAP kinase p38 IC50 = 12000.0 nM 4.92 Inhibition of p38 MAP kinase related TNF-alpha release from human whole blood 12061876
MAP kinase p38 IC50 = 27000.0 nM 4.57 Inhibition of p38 MAP kinase related interleukin (IL1-beta (cytokine) release fr... 12061876

Literature References

PubMed DOI Target Context # Activities
6690686 10.1021/jm00367a014 Rattus norvegicus 4
12061876 10.1021/jm011098a MAP kinase p38 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Mitogen-activated protein kinase 10 2
23398362 10.1042/bj20121418 Aurora kinase A 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
19928858 10.1021/jm901297e Mitogen-activated protein kinase 14 2

Data from ChEMBL 36 via Core Engine