Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1779361

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)n3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779361
Phase Preclinical
Structure Type MOL
InChI Key MVYSDVQLMDMXOP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.05
ALogP
5
HBA
3
HBD
95.6
PSA (Ų)
0.47
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 C24H22N6O
MW 410.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.47

Activity Summary

EC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 EC50 8.22 8.21 6.0 2
THP-1
CHEMBL614245
 EC50 5.32 5.32 4800.0 2

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens
t1/2 - - 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 = 6.0 nM 8.22 Inhibition of MK2 pretreated for 30 mins before substrate addition measured afte... 21565500
MAP kinase-activated protein kinase 2 EC50 = 6.3 nM 8.2 Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate pe... 21565498
THP-1 EC50 = 4800.0 nM 5.32 Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... 21565498
THP-1 EC50 = 4800.0 nM 5.32 Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... 21565500

Literature References

PubMed DOI Target Context # Activities
21565498 10.1016/j.bmcl.2011.04.016 Mitogen-activated protein kinase 3 2
21565500 10.1016/j.bmcl.2011.04.018 ADMET 2
21565500 10.1016/j.bmcl.2011.04.018 Liver microsomes 2
21565498 10.1016/j.bmcl.2011.04.016 MAP kinase-activated protein kinase 2 1
21565498 10.1016/j.bmcl.2011.04.016 THP-1 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
21565500 10.1016/j.bmcl.2011.04.018 MAP kinase-activated protein kinase 2 1
21565500 10.1016/j.bmcl.2011.04.018 THP-1 1
21565500 10.1016/j.bmcl.2011.04.018 Caco-2 1
21565500 10.1016/j.bmcl.2011.04.018 No relevant target 1

Data from ChEMBL 36 via Core Engine