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Compound Detail

CHEMBL4100554

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O=C1NCc2cc(Nc3cc(NC(=O)C4CC4)ncn3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100554
Phase Preclinical
Structure Type MOL
InChI Key MIVZVCNGBMCBAA-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
1.81
ALogP
5
HBA
3
HBD
96.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N5O2
MW 309.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.15

Activity Summary

IC50 6 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.72 8.72 1.9 2
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.24 8.24 5.7 2
MAP kinase-interacting serine/threonine-protein kinase 1/2
CHEMBL3883293
 IC50 6.37 6.37 430.0 1
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 6.37 6.37 430.0 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 = 1.9 nM 8.72 Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect ... 29526098
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 1.9 nM 8.72 Inhibition of Mnk1 (unknown origin) 34533957
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 5.7 nM 8.24 Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed... 29526098
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 5.7 nM 8.24 Inhibition of Mnk2 (unknown origin) 34533957
MAP kinase-interacting serine/threonine-protein kinase 1/2 IC50 = 430.0 nM 6.37 Inhibition of MNK1/2 in human HCT116 cells assessed as decrease in eIF4E phospho... 29526098
Eukaryotic translation initiation factor 4E IC50 = 430.0 nM 6.37 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 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
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