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Compound Detail

CHEMBL4086042

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CC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086042
Phase Preclinical
Structure Type MOL
InChI Key PXYXJSKWHPGJFP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
2.20
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.86
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 C14H14N4O
MW 254.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.87

Activity Summary

IC50 4 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 7.21 7.21 61.0 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 7.0 6.15 100.0 2
MAP kinase-interacting serine/threonine-protein kinase 1/2
CHEMBL3883293
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 61.0 nM 7.21 Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed... 29526098
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 100.0 nM 7.0 Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect ... 29526098
MAP kinase-interacting serine/threonine-protein kinase 1/2 IC50 = 4400.0 nM 5.36 Inhibition of MNK1/2 in human HCT116 cells assessed as decrease in eIF4E phospho... 29526098
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 5050.0 nM 5.3 MNK Biochemical Enzymatic Assay: Compounds are screened for MNK inhibition using... -

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

Data from ChEMBL 36 via Core Engine