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Compound Detail

CHEMBL4439094

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O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncn1)c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439094
Phase Preclinical
Structure Type MOL
InChI Key OEVBYHNIUPOXDX-UHFFFAOYSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

345.8
MW (Da)
2.40
ALogP
6
HBA
2
HBD
88.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClN5O2
MW 345.79
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.86

Activity Summary

IC50 12 meas. best 8.82
Ki 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.82 8.5567 1.5 6
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 Ki 8.7 8.7 2.0 2
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 8.52 8.02 3.0 2
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 8.46 8.3417 3.5 6

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 = 1.5 nM 8.82 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 1.5 nM 8.82 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 2.0 nM 8.7 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 Ki = 2.0 nM 8.7 Inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF4E-derived p... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 Ki = 2.0 nM 8.7 Binding affinity to Mnk1 (unknown origin) 34533957
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 3.0 nM 8.52 Inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF4E-derived p... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 3.5 nM 8.46 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 4.0 nM 8.4 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 4.0 nM 8.4 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 4.0 nM 8.4 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 4.7 nM 8.33 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 5.0 nM 8.3 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 5.0 nM 8.3 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 5.8 nM 8.24 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 6.0 nM 8.22 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 30.0 nM 7.52 Binding affinity to Mnk2 (unknown origin) 34533957

Literature References

PubMed DOI Target Context # Activities
31362920 10.1016/j.bmcl.2019.07.043 A2780 26
31362920 10.1016/j.bmcl.2019.07.043 MAP kinase-interacting serine/threonine-protein kinase 2 9
31362920 10.1016/j.bmcl.2019.07.043 MAP kinase-interacting serine/threonine-protein kinase 1 9
31362920 10.1016/j.bmcl.2019.07.043 AMP-activated protein kinase, AMPK 1
34533957 10.1021/acs.jmedchem.1c00368 MOLM-13 1
31362920 10.1016/j.bmcl.2019.07.043 Cyclin-dependent kinase 5/CDK5 activator 1 1
31362920 10.1016/j.bmcl.2019.07.043 CDK3/Cyclin E 1
31362920 10.1016/j.bmcl.2019.07.043 Proto-oncogene tyrosine-protein kinase Src 1
31362920 10.1016/j.bmcl.2019.07.043 Mast/stem cell growth factor receptor Kit 1
31362920 10.1016/j.bmcl.2019.07.043 Serine/threonine-protein kinase B-raf 1
31362920 10.1016/j.bmcl.2019.07.043 Aurora kinase B 1
31362920 10.1016/j.bmcl.2019.07.043 Aurora kinase A 1
31362920 10.1016/j.bmcl.2019.07.043 Cyclin-dependent kinase 1/cyclin B1 1
31362920 10.1016/j.bmcl.2019.07.043 RAC-beta serine/threonine-protein kinase 1
31362920 10.1016/j.bmcl.2019.07.043 RAC-alpha serine/threonine-protein kinase 1
31362920 10.1016/j.bmcl.2019.07.043 Tyrosine-protein kinase ABL1 1
31362920 10.1016/j.bmcl.2019.07.043 CDK9/cyclin T1 1
31362920 10.1016/j.bmcl.2019.07.043 Cyclin-dependent kinase 7/ cyclin H 1
31362920 10.1016/j.bmcl.2019.07.043 CDK6/cyclin D3 1
31362920 10.1016/j.bmcl.2019.07.043 Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine