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Compound Detail

CHEMBL567640

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CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL567640
Phase Preclinical
Structure Type MOL
InChI Key NPBCMXATLRCCLF-IRRLEISYSA-N
3
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

450.7
MW (Da)
4.33
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.50
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 C27H46O5
MW 450.66
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 2.69

Activity Summary

EC50 21 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled bile acid receptor 1
CHEMBL5409
 EC50 7.02 6.0413 95.8 16
G-protein coupled bile acid receptor 1
CHEMBL1255150
 EC50 6.88 6.5375 132.0 4
Unchecked
CHEMBL612545
 EC50 5.3 5.3 4960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled bile acid receptor 1 EC50 = 95.8 nM 7.02 Agonist activity at human TGR5 expressed in HEK293 cells measured after 30 mins ... 32991173
G-protein coupled bile acid receptor 1 EC50 = 132.0 nM 6.88 Agonist activity at mouse TGR5 transfected in HEK293T cells assessed intracellul... 33440321
G-protein coupled bile acid receptor 1 EC50 = 166.0 nM 6.78 Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO c... 24900564
G-protein coupled bile acid receptor 1 EC50 = 180.0 nM 6.75 Agonist activity at wild type TGR5 (unknown origin) 24900622
G-protein coupled bile acid receptor 1 EC50 = 251.0 nM 6.6 Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven ... 32682201
G-protein coupled bile acid receptor 1 EC50 = 293.0 nM 6.53 Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level ... 25082126
G-protein coupled bile acid receptor 1 EC50 = 360.0 nM 6.44 Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced lu... 24007860
G-protein coupled bile acid receptor 1 EC50 = 586.0 nM 6.23 Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE... 36029562
G-protein coupled bile acid receptor 1 EC50 = 820.0 nM 6.09 Agonist activity at TGR5 (unknown origin) 38691888
G-protein coupled bile acid receptor 1 EC50 = 820.0 nM 6.09 Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellul... 33440321
G-protein coupled bile acid receptor 1 EC50 = 820.0 nM 6.09 Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level afte... 24900463
G-protein coupled bile acid receptor 1 EC50 = 850.0 nM 6.07 Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP le... 37813065
G-protein coupled bile acid receptor 1 EC50 = 900.0 nM 6.05 Agonist activity at TGR5 in human NCI-H716 cells assessed as stimulation of intr... 27652492
G-protein coupled bile acid receptor 1 EC50 = 900.0 nM 6.05 Agonist activity at TGR5 receptor in human NCI-H716 cells assessed as activation... 36049273
G-protein coupled bile acid receptor 1 EC50 = 1004.0 nM 6.0 Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven ... 32682201
G-protein coupled bile acid receptor 1 EC50 = 1230.0 nM 5.91 Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced lu... 24007860
G-protein coupled bile acid receptor 1 EC50 = 2423.0 nM 5.62 Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE... 36029562
G-protein coupled bile acid receptor 1 EC50 = 3440.0 nM 5.46 Agonist activity at human TGR5 expressed in CHO cells assessed as increase in CR... 20014870
Unchecked EC50 = 4960.0 nM 5.3 Agonist activity at dog TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed... 24900564
G-protein coupled bile acid receptor 1 EC50 = 5540.0 nM 5.26 Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assess... 24900564

Literature References

PubMed DOI Target Context # Activities
24900622 10.1021/ml400247k Unchecked 6
20014870 10.1021/jm901390p ADMET 5
24900622 10.1021/ml400247k G-protein coupled bile acid receptor 1 5
20014870 10.1021/jm901390p Rattus norvegicus 4
24007860 10.1016/j.ejmech.2013.07.050 G-protein coupled bile acid receptor 1 4
24900463 10.1021/ml200256d No relevant target 3
36029562 10.1016/j.ejmech.2022.114697 G-protein coupled bile acid receptor 1 2
27652492 10.1021/acs.jmedchem.6b01126 G-protein coupled bile acid receptor 1 2
33440321 10.1016/j.bmc.2020.115972 G-protein coupled bile acid receptor 1 2
36049273 10.1016/j.ejmech.2022.114652 G-protein coupled bile acid receptor 1 2
32682201 10.1016/j.ejmech.2020.112619 G-protein coupled bile acid receptor 1 2
24900564 10.1021/ml300277t G-protein coupled bile acid receptor 1 2
37813065 10.1016/j.ejmech.2023.115851 G-protein coupled bile acid receptor 1 2
20014870 10.1021/jm901390p G-protein coupled bile acid receptor 1 2
24900463 10.1021/ml200256d G-protein coupled bile acid receptor 1 2
24900463 10.1021/ml200256d Bile acid receptor 2
36049273 10.1016/j.ejmech.2022.114652 Bile acid receptor 2
20014870 10.1021/jm901390p No relevant target 2
20014870 10.1021/jm901390p Bile acid receptor 2
23148522 10.1021/jm301071h Mus musculus 1

Data from ChEMBL 36 via Core Engine