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Compound Detail

CHEMBL1933178

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Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933178
Phase Preclinical
Structure Type MOL
InChI Key BAYAFUAQZUNFQN-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
3.31
ALogP
4
HBA
4
HBD
98.9
PSA (Ų)
0.51
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 C25H27N5O2
MW 429.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.69

Activity Summary

EC50 10 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 EC50 8.26 7.058 5.5 5
PBMC
CHEMBL613107
 EC50 7.4 6.66 40.0 2
THP-1
CHEMBL614245
 EC50 6.34 5.8667 460.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-activated protein kinase 2 EC50 = 5.5 nM 8.26 Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ... 22119462
MAP kinase-activated protein kinase 2 EC50 = 8.1 nM 8.09 Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ... 22119462
MAP kinase-activated protein kinase 2 EC50 = 32.0 nM 7.5 Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ... 22119462
PBMC EC50 = 40.0 nM 7.4 Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30... 22119462
THP-1 EC50 = 460.0 nM 6.34 Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... 22119462
THP-1 EC50 = 650.0 nM 6.19 Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... 22119462
MAP kinase-activated protein kinase 2 EC50 = 690.0 nM 6.16 Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 ce... 22119462
PBMC EC50 = 1200.0 nM 5.92 Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30... 22119462
MAP kinase-activated protein kinase 2 EC50 = 5300.0 nM 5.28 Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 ce... 22119462
THP-1 EC50 = 8500.0 nM 5.07 Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... 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