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

CHEMBL5182534

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
CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182534
Phase Preclinical
Structure Type MOL
InChI Key AEMZJBZKICOPPC-RNMMDBENSA-N
10
Targets
14
Activities
2
Assay Types
10
PK Parameters
14
Publications
0
Known Names

Molecular Properties

643.7
MW (Da)
7.50
ALogP
6
HBA
2
HBD
99.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H41F4N3O4
MW 643.72
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.42

Activity Summary

EC50 7 meas. best 7.85
IC50 7 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL5343
 EC50 7.85 7.85 14.0 1
Bile acid receptor
CHEMBL2047
 EC50 7.47 7.425 34.0 2
RNA-binding protein FXR2
CHEMBL5169136
 EC50 7.07 6.7333 85.0 3
Bile salt export pump
CHEMBL6020
 IC50 5.85 5.85 1400.0 1
UDP-glucuronosyltransferase 1A1
CHEMBL1287617
 IC50 5.82 5.82 1500.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.35 5.35 4500.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.3 5.2 5000.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.16 5.16 7000.0 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 IC50 4.87 4.87 13500.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 4.3 4.3 50000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10557.01 ng.hr.mL-1 Mus musculus
AUC 36434.55 ng.hr.mL-1 Mus musculus
AUC 4248.55 ng.hr.mL-1 Rattus norvegicus
AUC 3733.58 ng.hr.mL-1 Rattus norvegicus
CL 1.6 mL.min-1.kg-1 Mus musculus
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
F 69.0 % Mus musculus
F 40.0 % Rattus norvegicus
T1/2 16.0 hr Mus musculus
T1/2 18.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor EC50 = 14.0 nM 7.85 Agonist activity at mouse LBD fused FXR in HEK293 cells incubated for 30 min by ... 35704802
Bile acid receptor EC50 = 34.0 nM 7.47 Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by... 35704802
Bile acid receptor EC50 = 42.0 nM 7.38 Agonist activity at LBD fused human FXR in HEK293 cells incubated for 30 min by ... 35704802
RNA-binding protein FXR2 EC50 = 85.0 nM 7.07 Agonist activity at human FXR2 expressed in HEK293 cells coexpressing IBABP 35704802
RNA-binding protein FXR2 EC50 = 191.0 nM 6.72 Agonist activity at human FXR2 expressed in HEK293 cells coexpressing human FGF1... 35704802
RNA-binding protein FXR2 EC50 = 389.0 nM 6.41 Agonist activity at human FXR2 expressed in Huh-7 cells coexpressing BSEP 35704802
Bile salt export pump IC50 = 1400.0 nM 5.85 Inhibition of BSEP (unknown origin) 35704802
UDP-glucuronosyltransferase 1A1 IC50 = 1500.0 nM 5.82 Inhibition of human UGT1A1 35704802
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4500.0 nM 5.35 Inhibition of hERG by patch clamp assay 35704802
Cytochrome P450 2C9 IC50 = 5000.0 nM 5.3 Inhibition of recombinant CYP2C9 (unknown origin) using fluorogenic substrate pr... 35704802
Cytochrome P450 2C19 IC50 = 7000.0 nM 5.16 Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate p... 35704802
Cytochrome P450 2C9 IC50 = 8000.0 nM 5.1 Inhibition of CYP2C9 in human liver microsomes using fluorogenic substrate prein... 35704802
Solute carrier organic anion transporter family member 1B3 IC50 = 13500.0 nM 4.87 Inhibition of OATP1B3 (unknown origin) 35704802
Nuclear receptor subfamily 1 group I member 2 EC50 = 50000.0 nM 4.3 Transactivation of PXR (unknown origin) 35704802

Literature References

PubMed DOI Target Context # Activities
35704802 10.1021/acs.jmedchem.2c00165 ADMET 16
35704802 10.1021/acs.jmedchem.2c00165 Bile acid receptor 6
35704802 10.1021/acs.jmedchem.2c00165 RNA-binding protein FXR2 6
35704802 10.1021/acs.jmedchem.2c00165 Mus musculus 5
35704802 10.1021/acs.jmedchem.2c00165 Nuclear receptor subfamily 1 group I member 2 2
35704802 10.1021/acs.jmedchem.2c00165 Cytochrome P450 2C9 2
35704802 10.1021/acs.jmedchem.2c00165 Cytochrome P450 2C19 2
35704802 10.1021/acs.jmedchem.2c00165 Cytochrome P450 3A4 1
35704802 10.1021/acs.jmedchem.2c00165 Cytochrome P450 2D6 1
35704802 10.1021/acs.jmedchem.2c00165 Cytochrome P450 2C8 1
35704802 10.1021/acs.jmedchem.2c00165 Solute carrier organic anion transporter family member 1B3 1
35704802 10.1021/acs.jmedchem.2c00165 Bile salt export pump 1
35704802 10.1021/acs.jmedchem.2c00165 UDP-glucuronosyltransferase 1A1 1
35704802 10.1021/acs.jmedchem.2c00165 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine