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Compound Detail

CHEMBL1368005

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COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1368005
Phase Preclinical
Structure Type MOL
InChI Key YBHUXHFZLMFETJ-MDZDMXLPSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
3.81
ALogP
5
HBA
1
HBD
61.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O4
MW 394.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 IC50 5.58 5.58 2600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 749.0 ng.hr.mL-1 Mus musculus
Cmax 6084.11 nM Mus musculus
T1/2 0.45 hr Mus musculus
T1/2 0.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B IC50 = 2600.0 nM 5.58 Inhibition of 5-HT2B receptor (unknown origin) 24279689

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 Fibroblast 9
- 10.6019/CHEMBL5058564 HEK-293T 8
- 10.6019/CHEMBL5058564 U2OS 7
24279689 10.1021/jm401431x Unchecked 6
24773616 10.1021/jm5000672 Mus musculus 3
24773616 10.1021/jm5000672 Unchecked 3
24279689 10.1021/jm401431x Hippocampus 3
24773616 10.1021/jm5000672 Liver 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
24279689 10.1021/jm401431x Prostaglandin E2 receptor EP2 subtype 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
24773616 10.1021/jm5000672 Liver microsome 2

Data from ChEMBL 36 via Core Engine