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Compound Detail

CHEMBL1779370

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COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779370
Phase Preclinical
Structure Type MOL
InChI Key IIJWQBDPICTUBI-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
1.91
ALogP
6
HBA
3
HBD
104.8
PSA (Ų)
0.63
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 C21H22N6O2
MW 390.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.40

Activity Summary

EC50 4 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-activated protein kinase 2
CHEMBL2208
 EC50 7.62 6.835 24.0 2
PBMC
CHEMBL613107
 EC50 6.0 6.0 1000.0 1
THP-1
CHEMBL614245
 EC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
T1/2 0.945 hr Homo sapiens
T1/2 0.7017 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 = 24.0 nM 7.62 Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate pe... 21565498
MAP kinase-activated protein kinase 2 EC50 = 900.0 nM 6.05 Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of H... 21565498
PBMC EC50 = 1000.0 nM 6.0 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 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