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Compound Detail

CHEMBL2087525

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Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)NS(C)(=O)=O)nnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087525
Phase Preclinical
Structure Type MOL
InChI Key GLBGHBRMBGOVTM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
2.52
ALogP
6
HBA
2
HBD
105.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FN5O3S
MW 445.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 13
CHEMBL2939
 IC50 7.77 7.77 17.0 1
Blood
CHEMBL613416
 IC50 5.96 5.96 1110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 13 IC50 = 17.0 nM 7.77 Inhibition of p38alpha 22521646
Blood IC50 = 1110.0 nM 5.96 Inhibition of LPS-induced TNFalpha production in human whole blood 22521646

Literature References

PubMed DOI Target Context # Activities
22521646 10.1016/j.bmcl.2012.03.099 Mitogen-activated protein kinase 13 1
22521646 10.1016/j.bmcl.2012.03.099 Blood 1

Data from ChEMBL 36 via Core Engine