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Compound Detail

CHEMBL4449736

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O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncc1)c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449736
Phase Preclinical
Structure Type MOL
InChI Key WHDVHWQDQBHJEN-UHFFFAOYSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

344.8
MW (Da)
3.00
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.88
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 C17H17ClN4O2
MW 344.80
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.71

Activity Summary

IC50 12 meas. best 7.31
Ki 4 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 Ki 7.5 7.5 32.0 2
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 7.31 7.2217 49.0 6
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 7.09 7.09 82.0 2
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 6.8 6.75 159.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-interacting serine/threonine-protein kinase 1 Ki = 32.0 nM 7.5 Inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF4E-derived p... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 Ki = 32.0 nM 7.5 Binding affinity to Mnk1 (unknown origin) 34533957
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 49.0 nM 7.31 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 49.0 nM 7.31 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 51.0 nM 7.29 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 63.0 nM 7.2 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 69.0 nM 7.16 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 82.0 nM 7.09 Inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF4E-derived p... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 82.0 nM 7.09 Binding affinity to Mnk2 (unknown origin) 34533957
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 88.0 nM 7.06 Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 159.0 nM 6.8 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 163.0 nM 6.79 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 169.0 nM 6.77 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 182.0 nM 6.74 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 190.0 nM 6.72 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 209.0 nM 6.68 Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF... 31362920

Literature References

PubMed DOI Target Context # Activities
31362920 10.1016/j.bmcl.2019.07.043 MAP kinase-interacting serine/threonine-protein kinase 1 8
31362920 10.1016/j.bmcl.2019.07.043 MAP kinase-interacting serine/threonine-protein kinase 2 8
31362920 10.1016/j.bmcl.2019.07.043 Unchecked 1
31362920 10.1016/j.bmcl.2019.07.043 Cyclin-dependent kinase 1/cyclin B1 1
31362920 10.1016/j.bmcl.2019.07.043 CDK2/Cyclin A2 1
31362920 10.1016/j.bmcl.2019.07.043 Cyclin-dependent kinase 4/cyclin D1 1
31362920 10.1016/j.bmcl.2019.07.043 CDK6/cyclin D3 1
31362920 10.1016/j.bmcl.2019.07.043 Cyclin-dependent kinase 7/ cyclin H 1
31362920 10.1016/j.bmcl.2019.07.043 CDK9/cyclin T1 1
34533957 10.1021/acs.jmedchem.1c00368 MAP kinase-interacting serine/threonine-protein kinase 1 1
34533957 10.1021/acs.jmedchem.1c00368 MAP kinase-interacting serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine