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Compound Detail

CHEMBL4062387

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Cc1cc(Nc2ccncn2)c(=O)n2c1C(=O)NC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062387
Phase Preclinical
Structure Type MOL
InChI Key JYJWZHLMBPNEJV-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
1.13
ALogP
6
HBA
2
HBD
88.9
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 C14H15N5O2
MW 285.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.85

Activity Summary

IC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.0 7.63 10.0 2
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 7.72 7.72 19.0 1
MAP kinase-interacting serine/threonine-protein kinase 1/2
CHEMBL3883293
 IC50 6.8 6.8 160.0 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 = 10.0 nM 8.0 Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect ... 29526098
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 19.0 nM 7.72 Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed... 29526098
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 1/2 IC50 = 160.0 nM 6.8 Inhibition of MNK1/2 in human HCT116 cells assessed as decrease in eIF4E phospho... 29526098

Literature References

PubMed DOI Target Context # Activities
29526098 10.1021/acs.jmedchem.7b01795 MAP kinase-interacting serine/threonine-protein kinase 1 1
29526098 10.1021/acs.jmedchem.7b01795 MAP kinase-interacting serine/threonine-protein kinase 2 1
29526098 10.1021/acs.jmedchem.7b01795 MAP kinase-interacting serine/threonine-protein kinase 1/2 1

Data from ChEMBL 36 via Core Engine