Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4568293

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN(C)CCCCOc1ccc2c(=O)c(-c3ccc(OCCN4CCCCC4)cc3)coc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4568293
Phase Preclinical
Structure Type MOL
InChI Key IKMDZEDNWBNJNC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
5.44
ALogP
6
HBA
0
HBD
55.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38N2O4
MW 478.63
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.62

Activity Summary

IC50 3 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3198
 IC50 7.09 7.09 81.0 1
Histamine H3 receptor
CHEMBL264
 IC50 6.57 6.57 270.0 1
Cholinesterase
CHEMBL2528
 IC50 5.54 5.54 2890.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 324.69 ng.hr.mL-1 Mus musculus
AUC 352.15 ng.hr.mL-1 Mus musculus
Cmax 108.54 nM Mus musculus
Cmax 1592.25 nM Mus musculus
T1/2 13.89 hr Mus musculus
Tmax 0.65 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 81.0 nM 7.09 Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measu... 30822710
Histamine H3 receptor IC50 = 270.0 nM 6.57 Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS c... 30822710
Cholinesterase IC50 = 2890.0 nM 5.54 Inhibition of mouse plasma BuChE using S-butyrylacetylthiocholine iodide as subs... 30822710

Literature References

PubMed DOI Target Context # Activities
30822710 10.1016/j.ejmech.2019.02.053 ADMET 16
30822710 10.1016/j.ejmech.2019.02.053 Mus musculus 5
30822710 10.1016/j.ejmech.2019.02.053 Unchecked 3
30822710 10.1016/j.ejmech.2019.02.053 BV-2 3
30822710 10.1016/j.ejmech.2019.02.053 Acetylcholinesterase 2
30822710 10.1016/j.ejmech.2019.02.053 Histamine H3 receptor 2
30822710 10.1016/j.ejmech.2019.02.053 Cholinesterase 2
30822710 10.1016/j.ejmech.2019.02.053 SH-SY5Y 2
30822710 10.1016/j.ejmech.2019.02.053 No relevant target 1

Data from ChEMBL 36 via Core Engine