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Compound Detail

CHEMBL3416305

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CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@@]2(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416305
Phase Preclinical
Structure Type MOL
InChI Key GEWLYFZWVLXQME-INIZCTEOSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
0.71
ALogP
7
HBA
4
HBD
147.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO7
MW 331.28
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.66

Activity Summary

IC50 3 meas. best 7.96
Ki 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 7.96 7.96 11.0 2
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 7.1 7.1 79.0 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 6.94 6.94 116.0 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 Ki 6.29 6.29 507.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 11.0 nM 7.96 Inhibition of human Mnk2 26408454
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 11.0 nM 7.96 Inhibition of MNK2 (unknown origin) by high-throughput screening assay 37669595
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 79.0 nM 7.1 Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubat... 26408454
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 116.0 nM 6.94 Inhibition of MNK1 (unknown origin) by high-throughput screening assay 37669595
MAP kinase-interacting serine/threonine-protein kinase 1 Ki = 507.0 nM 6.29 Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substr... 26408454

Literature References

PubMed DOI Target Context # Activities
26408454 10.1016/j.ejmech.2015.09.008 MAP kinase-interacting serine/threonine-protein kinase 2 2
25634130 10.1021/jm501792c MCF7 1
25634130 10.1021/jm501792c MDA-MB-231 1
25634130 10.1021/jm501792c MDA-MB-468 1
25634130 10.1021/jm501792c NON-PROTEIN TARGET 1
26408454 10.1016/j.ejmech.2015.09.008 MAP kinase-interacting serine/threonine-protein kinase 1 1
26408454 10.1016/j.ejmech.2015.09.008 Unchecked 1
37669595 10.1016/j.ejmech.2023.115781 MAP kinase-interacting serine/threonine-protein kinase 1 1
37669595 10.1016/j.ejmech.2023.115781 MAP kinase-interacting serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine