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Compound Detail

CHEMBL1933179

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O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933179
Phase Preclinical
Structure Type MOL
InChI Key YUIHVDXPZJATDG-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.85
ALogP
4
HBA
4
HBD
98.9
PSA (Ų)
0.38
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 C27H25N5O2
MW 451.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.49

Activity Summary

EC50 9 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 EC50 8.6 7.17 2.5 5
PBMC
CHEMBL613107
 EC50 7.16 6.965 70.0 2
THP-1
CHEMBL614245
 EC50 6.29 6.2 510.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-activated protein kinase 2 EC50 = 2.5 nM 8.6 Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ... 22119462
MAP kinase-activated protein kinase 2 EC50 = 7.6 nM 8.12 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
MAP kinase-activated protein kinase 2 EC50 = 129.0 nM 6.89 Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ... 22119462
PBMC EC50 = 170.0 nM 6.77 Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30... 22119462
THP-1 EC50 = 510.0 nM 6.29 Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... 22119462
MAP kinase-activated protein kinase 2 EC50 = 530.0 nM 6.28 Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 ce... 22119462
THP-1 EC50 = 780.0 nM 6.11 Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... 22119462
MAP kinase-activated protein kinase 2 EC50 = 1100.0 nM 5.96 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
22119462 10.1016/j.bmcl.2011.10.071 No relevant target 1
22119462 10.1016/j.bmcl.2011.10.071 Plasma 1

Data from ChEMBL 36 via Core Engine