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

CHEMBL4552760

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
COc1ccc(Oc2ccc(N3CC(=O)N([C@@H](CC4CCN(C(=O)C(C)C)CC4)c4nc5ccc(C)cc5n4C)C3=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552760
Phase Preclinical
Structure Type MOL
InChI Key OEZIIXATUHPTKX-YTTGMZPUSA-N
1
Targets
2
Activities
1
Assay Types
10
PK Parameters
15
Publications
0
Known Names

Molecular Properties

623.8
MW (Da)
6.48
ALogP
7
HBA
0
HBD
97.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H41N5O5
MW 623.75
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 IC50 8.15 8.15 7.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 292.17 ng.hr.mL-1 Rattus norvegicus
AUC 1576.67 ng.hr.mL-1 Rattus norvegicus
AUC 1576.67 ng.hr.mL-1 Rattus norvegicus
Cmax 773.71 nM Rattus norvegicus
Cmax 773.71 nM Rattus norvegicus
F 17.99 % Rattus norvegicus
F 17.99 % Rattus norvegicus
T1/2 1.37 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor IC50 = 7.0 nM 8.15 Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibitio... 31029550
Bile acid receptor IC50 = 7.0 nM 8.15 Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed ... 33738070

Literature References

PubMed DOI Target Context # Activities
31029550 10.1016/j.bmc.2019.04.029 ADMET 12
31029550 10.1016/j.bmc.2019.04.029 Bile acid receptor 9
33738070 10.1021/acsmedchemlett.0c00640 ADMET 7
33738070 10.1021/acsmedchemlett.0c00640 Bile acid receptor 2
31029550 10.1016/j.bmc.2019.04.029 Huh-7 1
31029550 10.1016/j.bmc.2019.04.029 Retinoic acid receptor RXR-alpha 1
31029550 10.1016/j.bmc.2019.04.029 Peroxisome proliferator-activated receptor gamma 1
31029550 10.1016/j.bmc.2019.04.029 Oxysterols receptor LXR-alpha 1
31029550 10.1016/j.bmc.2019.04.029 Peroxisome proliferator-activated receptor alpha 1
31029550 10.1016/j.bmc.2019.04.029 Peroxisome proliferator-activated receptor delta 1
31029550 10.1016/j.bmc.2019.04.029 Oxysterols receptor LXR-beta 1
31029550 10.1016/j.bmc.2019.04.029 Vitamin D3 receptor 1
31029550 10.1016/j.bmc.2019.04.029 Retinoic acid receptor alpha 1
31029550 10.1016/j.bmc.2019.04.029 G-protein coupled bile acid receptor 1 1
33738070 10.1021/acsmedchemlett.0c00640 Huh-7 1

Data from ChEMBL 36 via Core Engine