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Compound Detail

CHEMBL4798091

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CCOCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798091
Phase Preclinical
Structure Type MOL
InChI Key WJLRTDVQPXBODJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names

Molecular Properties

513.5
MW (Da)
5.40
ALogP
8
HBA
0
HBD
94.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27N3O6
MW 513.55
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.64

Activity Summary

EC50 2 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled bile acid receptor 1
CHEMBL5409
 EC50 7.79 7.79 16.4 1
G-protein coupled bile acid receptor 1
CHEMBL1255150
 EC50 6.68 6.68 209.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 5.842 nM Mus musculus
Cmax 155.78 nM Mus musculus
Cmax 155.78 nM Mus musculus
Cmax 155.78 nM Mus musculus
Cmax 10.2 ug/g Mus musculus
Cmax 2.7 ug/g Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled bile acid receptor 1 EC50 = 16.4 nM 7.79 Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven ... 32682201
G-protein coupled bile acid receptor 1 EC50 = 209.0 nM 6.68 Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven ... 32682201

Literature References

PubMed DOI Target Context # Activities
32682201 10.1016/j.ejmech.2020.112619 ADMET 8
32682201 10.1016/j.ejmech.2020.112619 Unchecked 3
32682201 10.1016/j.ejmech.2020.112619 G-protein coupled bile acid receptor 1 2
32682201 10.1016/j.ejmech.2020.112619 Mus musculus 2

Data from ChEMBL 36 via Core Engine