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Compound Detail

CHEMBL4783205

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CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccc(F)cc3n2C2CC2)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783205
Phase Preclinical
Structure Type MOL
InChI Key WSJZBXXQVPZXIT-YTTGMZPUSA-N
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
12
Publications
0
Known Names

Molecular Properties

641.7
MW (Da)
7.24
ALogP
6
HBA
0
HBD
88.0
PSA (Ų)
0.18
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 C36H37F2N5O4
MW 641.72
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 IC50 10.3 8.89 0.1 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 15567.17 ng.hr.mL-1 Rattus norvegicus
AUC 936666.67 ng.hr.mL-1 Rattus norvegicus
Cmax 4436.51 nM Rattus norvegicus
F 55.4 % Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor IC50 = 0.05 nM 10.3 Antagonist activity against recombinant human FXR transfected in human HuH-7 cel... 33738070
Bile acid receptor IC50 = 32.9 nM 7.48 Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed ... 33738070

Literature References

PubMed DOI Target Context # Activities
33738070 10.1021/acsmedchemlett.0c00640 ADMET 12
33738070 10.1021/acsmedchemlett.0c00640 Bile acid receptor 10
33738070 10.1021/acsmedchemlett.0c00640 Retinoic acid receptor RXR-alpha 2
33738070 10.1021/acsmedchemlett.0c00640 Peroxisome proliferator-activated receptor alpha 2
33738070 10.1021/acsmedchemlett.0c00640 Peroxisome proliferator-activated receptor gamma 2
33738070 10.1021/acsmedchemlett.0c00640 Peroxisome proliferator-activated receptor delta 2
33738070 10.1021/acsmedchemlett.0c00640 Oxysterols receptor LXR-alpha 2
33738070 10.1021/acsmedchemlett.0c00640 Oxysterols receptor LXR-beta 2
33738070 10.1021/acsmedchemlett.0c00640 Vitamin D3 receptor 2
33738070 10.1021/acsmedchemlett.0c00640 Retinoic acid receptor alpha 2
33738070 10.1021/acsmedchemlett.0c00640 G-protein coupled bile acid receptor 1 2
33738070 10.1021/acsmedchemlett.0c00640 Huh-7 1

Data from ChEMBL 36 via Core Engine