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Compound Detail

CHEMBL4862974

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O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862974
Phase Preclinical
Structure Type MOL
InChI Key WPGAVSDZYIRUGE-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
15
PK Parameters
19
Publications
0
Known Names

Molecular Properties

615.4
MW (Da)
8.26
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H23Cl2F3N4O3
MW 615.44
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.60

Activity Summary

EC50 9 meas. best 7.28
IC50 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 EC50 7.28 6.87 53.0 4
RNA-binding protein FXR2
CHEMBL5169136
 EC50 7.08 6.765 84.0 4
Bile acid receptor
CHEMBL5343
 EC50 6.5 6.5 320.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.38 5.38 4200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5734.05 ng.hr.mL-1 Mus musculus
AUC 4090.21 ng.hr.mL-1 Mus musculus
AUC 2928.88 ng.hr.mL-1 Mus musculus
CL 3.8 mL.min-1.kg-1 Mus musculus
Cmax 1490.0 nM Mus musculus
Cmax 1220.0 nM Mus musculus
Cmax 1033.0 nM Mus musculus
F 36.0 % Mus musculus
F 26.0 % Mus musculus
Fu 0.0001 - Mus musculus
T1/2 2.0 hr Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 2.6 hr Mus musculus
T1/2 2.3 hr Mus musculus
T1/2 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor EC50 = 53.1 nM 7.28 Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for... 34531950
Bile acid receptor EC50 = 53.0 nM 7.28 Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by... 35704802
RNA-binding protein FXR2 EC50 = 84.0 nM 7.08 Agonist activity at human FXR2 expressed in HEK293 cells coexpressing IBABP 35704802
RNA-binding protein FXR2 EC50 = 150.0 nM 6.82 Agonist activity at human FXR2 expressed in HEK293 cells coexpressing human FGF1... 35704802
RNA-binding protein FXR2 EC50 = 243.0 nM 6.61 Agonist activity at human FXR2 expressed in Huh-7 cells coexpressing BSEP 35704802
RNA-binding protein FXR2 EC50 = 281.0 nM 6.55 Agonist activity at human FXR2 expressed in Huh-7 cells coexpressing BSEP relati... 35704802
Bile acid receptor EC50 = 320.0 nM 6.5 Agonist activity at mouse LBD fused FXR in HEK293 cells incubated for 30 min by ... 35704802
Bile acid receptor EC50 = 350.0 nM 6.46 Agonist activity at His-tagged human FXR LBD assessed as induction of coactivato... 34531950
Bile acid receptor EC50 = 351.0 nM 6.46 Agonist activity at LBD fused human FXR in HEK293 cells incubated for 30 min by ... 35704802
Cytochrome P450 2C8 IC50 = 4200.0 nM 5.38 Inhibition of CYP2C8 (unknown origin) expressed in baculovirus infected insect s... 34531950

Literature References

PubMed DOI Target Context # Activities
34531950 10.1021/acsmedchemlett.1c00198 ADMET 18
34531950 10.1021/acsmedchemlett.1c00198 Bile acid receptor 4
35704802 10.1021/acs.jmedchem.2c00165 RNA-binding protein FXR2 4
35704802 10.1021/acs.jmedchem.2c00165 Mus musculus 3
35704802 10.1021/acs.jmedchem.2c00165 Bile acid receptor 3
34531950 10.1021/acsmedchemlett.1c00198 Nuclear receptor ROR-alpha 2
34531950 10.1021/acsmedchemlett.1c00198 Nuclear receptor ROR-gamma 2
34531950 10.1021/acsmedchemlett.1c00198 Peroxisome proliferator-activated receptor alpha 1
34531950 10.1021/acsmedchemlett.1c00198 Peroxisome proliferator-activated receptor gamma 1
34531950 10.1021/acsmedchemlett.1c00198 Peroxisome proliferator-activated receptor delta 1
34531950 10.1021/acsmedchemlett.1c00198 Oxysterols receptor LXR-alpha 1
34531950 10.1021/acsmedchemlett.1c00198 Oxysterols receptor LXR-beta 1
34531950 10.1021/acsmedchemlett.1c00198 Androgen receptor 1
34531950 10.1021/acsmedchemlett.1c00198 Estrogen receptor 1
34531950 10.1021/acsmedchemlett.1c00198 Glucocorticoid receptor 1
34531950 10.1021/acsmedchemlett.1c00198 Progesterone receptor 1
34531950 10.1021/acsmedchemlett.1c00198 Mus musculus 1
34531950 10.1021/acsmedchemlett.1c00198 Cytochrome P450 3A4 1
34531950 10.1021/acsmedchemlett.1c00198 Cytochrome P450 2C8 1

Data from ChEMBL 36 via Core Engine