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Compound Detail

CHEMBL4454334

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O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccnc(O)c1)c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454334
Phase Preclinical
Structure Type MOL
InChI Key ISHJALXUOBPEJM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

360.8
MW (Da)
2.71
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.76
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 C17H17ClN4O3
MW 360.80
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.57

Activity Summary

Ki 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 Ki 6.66 6.66 221.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 5.89 5.89 1277.0 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 Ki = 221.0 nM 6.66 Inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF4E-derived p... 31362920
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 1277.0 nM 5.89 Inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF4E-derived p... 31362920

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

Data from ChEMBL 36 via Core Engine