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Compound Detail

CHEMBL458767

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CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458767
Phase Preclinical
Structure Type MOL
InChI Key YQLJDECYQDRSBI-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

504.5
MW (Da)
7.82
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H42O7P2
MW 504.54
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.04

Activity Summary

EC50 7 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 7.22 6.6833 60.0 6
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL402
 EC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 1 group I member 2 EC50 = 60.0 nM 7.22 Agonist activity at human PXR 27652492
Nuclear receptor subfamily 1 group I member 2 EC50 = 80.0 nM 7.1 Agonist activity at human pregnane X receptor expressed in HEK293 cells by lucif... 25305688
Nuclear receptor subfamily 1 group I member 2 EC50 = 137.0 nM 6.86 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Nuclear receptor subfamily 1 group I member 2 EC50 = 220.0 nM 6.66 Activation of human PXR 34003642
Nuclear receptor subfamily 1 group I member 2 EC50 = 440.0 nM 6.36 Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay 20966043
3-hydroxy-3-methylglutaryl-coenzyme A reductase EC50 = 1100.0 nM 5.96 Induction of degradation of Flag-tagged human HMGCR-dCat-ELuc membrane domain (1... 32616181
Nuclear receptor subfamily 1 group I member 2 EC50 = 1250.0 nM 5.9 Activation of PXR in human LS180 cells assessed as P-gp induction by measuring i... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 9
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 8
18304819 10.1016/j.bmc.2008.02.020 Hepatocyte 8
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 HEK-293T 7
- 10.6019/CHEMBL5303304 U2OS 5
- 10.1039/C6MD00300A No relevant target 4
- 10.6019/CHEMBL5724696 TERT-RPE1 4
34003642 10.1021/acs.jmedchem.0c02245 Nuclear receptor subfamily 1 group I member 2 2
- 10.1039/C6MD00300A LS180 2
- 10.1039/C6MD00300A Nuclear receptor subfamily 1 group I member 2 2
32616181 10.1016/j.bmc.2020.115576 3-hydroxy-3-methylglutaryl-coenzyme A reductase 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
32616181 10.1016/j.bmc.2020.115576 HEK293 1
20966043 10.1124/dmd.110.035105 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine