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Compound Detail

CHEMBL1779352

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O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779352
Phase Preclinical
Structure Type MOL
InChI Key YIOWMBJTJDJKEK-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.25
ALogP
5
HBA
3
HBD
95.8
PSA (Ų)
0.48
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 C23H21N5O2
MW 399.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.09

Activity Summary

EC50 3 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 EC50 8.23 7.075 5.9 2
THP-1
CHEMBL614245
 EC50 6.55 6.55 280.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2.397 ng.hr.mL-1 Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-activated protein kinase 2 EC50 = 5.9 nM 8.23 Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate pe... 21565498
THP-1 EC50 = 280.0 nM 6.55 Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... 21565498
MAP kinase-activated protein kinase 2 EC50 = 1200.0 nM 5.92 Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of H... 21565498

Literature References

PubMed DOI Target Context # Activities
21565498 10.1016/j.bmcl.2011.04.016 MAP kinase-activated protein kinase 2 2
21565498 10.1016/j.bmcl.2011.04.016 THP-1 2
21565498 10.1016/j.bmcl.2011.04.016 Liver microsomes 2
21565498 10.1016/j.bmcl.2011.04.016 Mitogen-activated protein kinase 3 2
21565498 10.1016/j.bmcl.2011.04.016 Caco-2 1
21565498 10.1016/j.bmcl.2011.04.016 No relevant target 1
21565498 10.1016/j.bmcl.2011.04.016 Rattus norvegicus 1
21565498 10.1016/j.bmcl.2011.04.016 Unchecked 1
21565498 10.1016/j.bmcl.2011.04.016 Serine/threonine-protein kinase pim-1 1
21565498 10.1016/j.bmcl.2011.04.016 Serine/threonine-protein kinase pim-3 1
21565498 10.1016/j.bmcl.2011.04.016 Serine/threonine-protein kinase Chk2 1
21565498 10.1016/j.bmcl.2011.04.016 Serine/threonine-protein kinase 17A 1

Data from ChEMBL 36 via Core Engine