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Compound Detail

CHEMBL4535537

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O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncc1F)c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4535537
Phase Preclinical
Structure Type MOL
InChI Key CWUHWURRJXDZRD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

362.8
MW (Da)
3.14
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.86
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 C17H16ClFN4O2
MW 362.79
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.79

Activity Summary

Ki 4 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 Ki 7.12 7.12 76.0 2
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 6.36 6.36 438.0 2

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 = 76.0 nM 7.12 Inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF4E-derived p... 31362920
MAP kinase-interacting serine/threonine-protein kinase 1 Ki = 76.0 nM 7.12 Binding affinity to Mnk1 (unknown origin) 34533957
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 438.0 nM 6.36 Inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF4E-derived p... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 438.0 nM 6.36 Binding affinity to Mnk2 (unknown origin) 34533957

Literature References

PubMed DOI Target Context # Activities
31362920 10.1016/j.bmcl.2019.07.043 MAP kinase-interacting serine/threonine-protein kinase 1 2
31362920 10.1016/j.bmcl.2019.07.043 MAP kinase-interacting serine/threonine-protein kinase 2 2
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