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Compound Detail

CHEMBL4279753

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O=C(O)c1ccccc1-c1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279753
Phase Preclinical
Structure Type MOL
InChI Key FMRVNPJAZNMBKU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.74
ALogP
5
HBA
1
HBD
79.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N2O5
MW 444.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

EC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 EC50 5.22 5.22 5990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor EC50 = 5990.0 nM 5.22 Transactivation of full-length FXR (unknown origin) expressed in HEK293 cells af... 30393515

Literature References

PubMed DOI Target Context # Activities
30393515 10.1039/C8MD00272J Bile acid receptor 2
30393515 10.1039/C8MD00272J HEK293 2

Data from ChEMBL 36 via Core Engine