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

CHEMBL2334589

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
COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334589
Phase Preclinical
Structure Type MOL
InChI Key ZZIZLABGKZWVAW-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.35
ALogP
6
HBA
3
HBD
106.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O3
MW 366.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.56

Activity Summary

IC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 IC50 7.7 7.415 20.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 14 IC50 = 20.0 nM 7.7 Inhibition of NIK in human HT-29 cells assessed as LTalpha/beta2-induced p100 pr... 23374866
Mitogen-activated protein kinase kinase kinase 14 IC50 = 40.0 nM 7.4 Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemilumine... 23374866
Mitogen-activated protein kinase kinase kinase 14 IC50 = 39.81 nM 7.4 Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed... 34212719
Mitogen-activated protein kinase kinase kinase 14 IC50 = 70.0 nM 7.16 Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged NIK... 30108985

Literature References

PubMed DOI Target Context # Activities
23374866 10.1016/j.bmcl.2013.01.012 Mitogen-activated protein kinase kinase kinase 14 2
30108985 10.1039/C8MD00068A Mitogen-activated protein kinase kinase kinase 14 2
30108985 10.1039/C8MD00068A Unchecked 2
30108985 10.1039/C8MD00068A Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1
30108985 10.1039/C8MD00068A Inhibitor of nuclear factor kappa-B kinase subunit beta 1
30108985 10.1039/C8MD00068A Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
30108985 10.1039/C8MD00068A MDA-MB-231 1
30108985 10.1039/C8MD00068A EJM 1
30108985 10.1039/C8MD00068A SK-BR-3 1
34212719 10.1021/acs.jmedchem.0c01249 Mitogen-activated protein kinase kinase kinase 14 1

Data from ChEMBL 36 via Core Engine