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Compound Detail

CHEMBL4071021

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CC1(C)NC(=O)c2ccc(Nc3ccncn3)c(=O)n21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071021
Phase Preclinical
Structure Type MOL
InChI Key YUDKTFUCCPOVGR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
0.82
ALogP
6
HBA
2
HBD
88.9
PSA (Ų)
0.84
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 C13H13N5O2
MW 271.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.87

Activity Summary

IC50 8 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 7.26 7.2467 55.0 3
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 7.26 7.2333 55.0 3
MAP kinase-interacting serine/threonine-protein kinase 1/2
CHEMBL3883293
 IC50 5.42 5.42 3800.0 1
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 55.0 nM 7.26 Mnk Biochemical Enzymatic Assay: Compounds are screened for Mnk inhibition using... -
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 55.0 nM 7.26 Mnk Biochemical Enzymatic Assay: Compounds are screened for Mnk inhibition using... -
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 57.0 nM 7.24 Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed... 29526098
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 57.0 nM 7.24 Inhibition of Mnk2 (unknown origin) 34533957
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 60.0 nM 7.22 Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect ... 29526098
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 60.0 nM 7.22 Inhibition of Mnk1 (unknown origin) 34533957
MAP kinase-interacting serine/threonine-protein kinase 1/2 IC50 = 3800.0 nM 5.42 Inhibition of MNK1/2 in human HCT116 cells assessed as decrease in eIF4E phospho... 29526098
Eukaryotic translation initiation factor 4E IC50 = 3800.0 nM 5.42 Inhibition of phosphorylation of eIF4E (unknown origin) in HCT-116 cells 34533957

Literature References

PubMed DOI Target Context # Activities
29526098 10.1021/acs.jmedchem.7b01795 MAP kinase-interacting serine/threonine-protein kinase 1 2
29526098 10.1021/acs.jmedchem.7b01795 MAP kinase-interacting serine/threonine-protein kinase 2 2
29526098 10.1021/acs.jmedchem.7b01795 MAP kinase-interacting serine/threonine-protein kinase 1/2 1
34533957 10.1021/acs.jmedchem.1c00368 MAP kinase-interacting serine/threonine-protein kinase 2 1
34533957 10.1021/acs.jmedchem.1c00368 MAP kinase-interacting serine/threonine-protein kinase 1 1
34533957 10.1021/acs.jmedchem.1c00368 Eukaryotic translation initiation factor 4E 1

Data from ChEMBL 36 via Core Engine