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Compound Detail

CHEMBL1933181

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O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933181
Phase Preclinical
Structure Type MOL
InChI Key UDOBRIMHNLEDHZ-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.83
ALogP
4
HBA
4
HBD
98.9
PSA (Ų)
0.52
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 C23H22FN5O2
MW 419.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.74

Activity Summary

EC50 11 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 EC50 8.62 6.9783 2.4 6
PBMC
CHEMBL613107
 EC50 7.16 6.7067 70.0 3
THP-1
CHEMBL614245
 EC50 6.51 6.505 310.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-activated protein kinase 2 EC50 = 2.4 nM 8.62 Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ... 22119462
MAP kinase-activated protein kinase 2 EC50 = 8.9 nM 8.05 Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ... 22119462
MAP kinase-activated protein kinase 2 EC50 = 31.0 nM 7.51 Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ... 22119462
PBMC EC50 = 70.0 nM 7.16 Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30... 22119462
PBMC EC50 = 70.0 nM 7.16 Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30... 22119462
THP-1 EC50 = 310.0 nM 6.51 Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... 22119462
MAP kinase-activated protein kinase 2 EC50 = 320.0 nM 6.5 Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 ce... 22119462
THP-1 EC50 = 320.0 nM 6.5 Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... 22119462
MAP kinase-activated protein kinase 2 EC50 = 870.0 nM 6.06 Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 ce... 22119462
PBMC EC50 = 1600.0 nM 5.8 Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30... 22119462
MAP kinase-activated protein kinase 2 EC50 = 7400.0 nM 5.13 Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 ce... 22119462

Literature References

PubMed DOI Target Context # Activities
22119462 10.1016/j.bmcl.2011.10.071 MAP kinase-activated protein kinase 2 6
22119462 10.1016/j.bmcl.2011.10.071 PBMC 3
22119462 10.1016/j.bmcl.2011.10.071 THP-1 3
22119462 10.1016/j.bmcl.2011.10.071 ADMET 3

Data from ChEMBL 36 via Core Engine