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Compound Detail

CHEMBL1977874

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CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1977874
Phase Preclinical
Structure Type MOL
InChI Key HWODCHXORCTEGU-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
-0.41
ALogP
7
HBA
2
HBD
126.0
PSA (Ų)
0.79
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 C13H15N5O3
MW 289.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.14

Activity Summary

IC50 7 meas. best 6.55
Ki 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Eukaryotic elongation factor 2 kinase
CHEMBL5026
 IC50 6.55 6.45 280.0 6
Eukaryotic elongation factor 2 kinase
CHEMBL5026
 Ki 6.1 6.1 794.3 1
MDA-MB-231
CHEMBL400
 IC50 4.0 4.0 99480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Eukaryotic elongation factor 2 kinase IC50 = 280.0 nM 6.55 ATP competitive inhibition of human eEF-2K using 5 uM ATP 25047940
Eukaryotic elongation factor 2 kinase IC50 = 280.0 nM 6.55 Inhibition of eEF2K (unknown origin) 32717479
Eukaryotic elongation factor 2 kinase IC50 = 280.0 nM 6.55 Inhibition of eEF2K (unknown origin) measured after 30 mins of incubation 39208364
Eukaryotic elongation factor 2 kinase IC50 = 420.0 nM 6.38 Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 3... 25047940
Eukaryotic elongation factor 2 kinase IC50 = 420.0 nM 6.38 Inhibition of eEF2K (unknown origin) 35483594
Eukaryotic elongation factor 2 kinase IC50 = 510.0 nM 6.29 Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs... 29202403
Eukaryotic elongation factor 2 kinase Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MDA-MB-231 IC50 = 99480.0 nM 4.0 Antitumor activity against human MDA-MB-231 cells assessed as inhibition of cell... 39208364

Literature References

PubMed DOI Target Context # Activities
25047940 10.1016/j.bmc.2014.06.050 Eukaryotic elongation factor 2 kinase 9
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
32717479 10.1016/j.ejmech.2020.112505 MDA-MB-231 2
39208364 10.1021/acs.jmedchem.4c01484 MDA-MB-231 2
29202403 10.1016/j.ejmech.2017.11.065 MDA-MB-436 1
29202403 10.1016/j.ejmech.2017.11.065 MDA-MB-231 1
29202403 10.1016/j.ejmech.2017.11.065 Eukaryotic elongation factor 2 kinase 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
32717479 10.1016/j.ejmech.2020.112505 Eukaryotic elongation factor 2 kinase 1
35483594 10.1016/j.bmcl.2022.128759 Eukaryotic elongation factor 2 kinase 1
- 10.6019/EOS300033 SARS-CoV-2 1
39208364 10.1021/acs.jmedchem.4c01484 Eukaryotic elongation factor 2 kinase 1

Data from ChEMBL 36 via Core Engine