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Compound Detail

CHEMBL4442209

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Cc1n[nH]c(C)c1-c1cncc(-c2ccc(C(N)=O)c(OC(C)C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442209
Phase Preclinical
Structure Type MOL
InChI Key VQZTVBGPAZGVHT-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
3.64
ALogP
4
HBA
2
HBD
93.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O2
MW 350.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.16

Activity Summary

IC50 5 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 7.85 7.85 14.0 2
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 7.85 7.665 14.0 2
MAP kinase-interacting serine/threonine-protein kinase 1/2
CHEMBL3883293
 IC50 6.8 6.8 160.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 62.0 mL.min-1.g-1 Mus musculus

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 = 14.0 nM 7.85 Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) e... 31910010
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 14.0 nM 7.85 Inhibition of human MNK1 measured by Caliper-based biochemical assay 34928151
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 14.0 nM 7.85 Inhibition of human MNK2 measured by Caliper-based biochemical assay 34928151
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 33.0 nM 7.48 Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) e... 31910010
MAP kinase-interacting serine/threonine-protein kinase 1/2 IC50 = 160.0 nM 6.8 Inhibition of MNK1/MNK2 in human HeLa cells overexpressing eIF4E assessed as red... 31910010

Literature References

PubMed DOI Target Context # Activities
31910010 10.1021/acs.jmedchem.9b01582 ADMET 4
31910010 10.1021/acs.jmedchem.9b01582 MAP kinase-interacting serine/threonine-protein kinase 1 1
31910010 10.1021/acs.jmedchem.9b01582 MAP kinase-interacting serine/threonine-protein kinase 2 1
31910010 10.1021/acs.jmedchem.9b01582 MAP kinase-interacting serine/threonine-protein kinase 1/2 1
31910010 10.1021/acs.jmedchem.9b01582 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31910010 10.1021/acs.jmedchem.9b01582 No relevant target 1
34928151 10.1021/acs.jmedchem.1c01803 MAP kinase-interacting serine/threonine-protein kinase 1 1
34928151 10.1021/acs.jmedchem.1c01803 MAP kinase-interacting serine/threonine-protein kinase 2 1
37360400 10.1039/d3md00121k MAP kinase-interacting serine/threonine-protein kinase 1 1
37360400 10.1039/d3md00121k MAP kinase-interacting serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine