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Compound Detail

CHEMBL2012384

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C[C@H]1C/C=C/CCCC/C=C/c2cc(O)cc(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012384
Phase Preclinical
Structure Type MOL
InChI Key LTIVVDGFTIHCRC-DTFZXUBESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
4.18
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22O4
MW 302.37
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.86

Activity Summary

IC50 1 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 5.79 5.79 1610.0 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 = 1610.0 nM 5.79 Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for... 24900361

Literature References

PubMed DOI Target Context # Activities
24900361 10.1021/ml200067t Cyclin-dependent kinase 2/cyclin A 2
24900361 10.1021/ml200067t MAP kinase-interacting serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine