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Compound Detail

CHEMBL4084102

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CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)c(=O)n21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084102
Phase Preclinical
Structure Type MOL
InChI Key VMPOUPXTRIFPLU-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

305.7
MW (Da)
1.47
ALogP
6
HBA
2
HBD
88.9
PSA (Ų)
0.88
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 C13H12ClN5O2
MW 305.73
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.96

Activity Summary

IC50 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.92 8.09 1.2 2
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.48 7.6667 3.3 3
MAP kinase-interacting serine/threonine-protein kinase 1/2
CHEMBL3883293
 IC50 7.14 7.14 73.0 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 = 1.2 nM 8.92 Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed... 29526098
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 3.3 nM 8.48 Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect ... 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 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 1/2 IC50 = 73.0 nM 7.14 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