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Compound Detail

CHEMBL1779354

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CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779354
Phase Preclinical
Structure Type MOL
InChI Key QJSFMBMLYRDOMB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
3.98
ALogP
5
HBA
2
HBD
87.0
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 C25H25N5O2
MW 427.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.50

Activity Summary

EC50 2 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 EC50 7.23 7.23 59.0 1
THP-1
CHEMBL614245
 EC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 65.84 ng.hr.mL-1 Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 0.9933 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 = 59.0 nM 7.23 Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate pe... 21565498
THP-1 EC50 = 1600.0 nM 5.8 Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... 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