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Compound Detail

CHEMBL1779369

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O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779369
Phase Preclinical
Structure Type MOL
InChI Key UVQZFDXGVAIODZ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
16
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
2.23
ALogP
6
HBA
3
HBD
101.2
PSA (Ų)
0.61
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 C22H21N5O3
MW 403.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.24

Activity Summary

EC50 4 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 EC50 7.55 6.79 28.0 2
PBMC
CHEMBL613107
 EC50 5.96 5.96 1100.0 1
THP-1
CHEMBL614245
 EC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1295.04 ng.hr.mL-1 Rattus norvegicus
F 48.0 % Mus musculus
T1/2 1.0 hr Homo sapiens
T1/2 0.8083 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 = 28.0 nM 7.55 Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate pe... 21565498
MAP kinase-activated protein kinase 2 EC50 = 930.0 nM 6.03 Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of H... 21565498
PBMC EC50 = 1100.0 nM 5.96 Antiinflammatory activity in human PBMC cells assessed as inhibition of LPS-indu... 21565498
THP-1 EC50 = 1400.0 nM 5.85 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 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 THP-1 1
21565498 10.1016/j.bmcl.2011.04.016 PBMC 1
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 Mus musculus 1
21565498 10.1016/j.bmcl.2011.04.016 Unchecked 1
21565498 10.1016/j.bmcl.2011.04.016 MAP kinase-activated protein kinase 3 1
21565498 10.1016/j.bmcl.2011.04.016 MAP kinase-activated protein kinase 5 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