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Compound Detail

CHEMBL3775111

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CC1C/C(=C\c2ccc3c(c2)CCO3)C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775111
Phase Preclinical
Structure Type MOL
InChI Key WBCONKPHYUGGFA-XYOKQWHBSA-N
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.34
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14O3
MW 230.26
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.47

Activity Summary

IC50 5 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.77 6.225 170.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.37 6.37 430.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.19 6.19 650.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.58 5.58 2640.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 170.0 nM 6.77 Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain e... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 430.0 nM 6.37 Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escheri... 26896709
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 650.0 nM 6.19 Inhibition of PI3K p110alpha (unknown origin) 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 2100.0 nM 5.68 Inhibition of tetracycline-inducible EGFP-DYRK1A (unknown origin) expressed in H... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 2640.0 nM 5.58 Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insec... 26896709

Literature References

PubMed DOI Target Context # Activities
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
26896709 10.1016/j.ejmech.2016.02.017 Plasma 2
26896709 10.1016/j.ejmech.2016.02.017 Epidermal growth factor receptor 1
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity protein kinase CLK1 1
26896709 10.1016/j.ejmech.2016.02.017 Casein kinase II 1
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
26896709 10.1016/j.ejmech.2016.02.017 Protein kinase C beta type 1
26896709 10.1016/j.ejmech.2016.02.017 Unchecked 1
26896709 10.1016/j.ejmech.2016.02.017 Serine/threonine-protein kinase 17A 1
26896709 10.1016/j.ejmech.2016.02.017 Serine/threonine-protein kinase pim-1 1
26896709 10.1016/j.ejmech.2016.02.017 Serine/threonine-protein kinase haspin 1
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine