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Compound Detail

CHEMBL261197

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C=C1C[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261197
Phase Preclinical
Structure Type MOL
InChI Key NFEAURPDDCSCJD-AZRXGHRDSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
5.03
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38O4
MW 426.60
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 2.49

Activity Summary

EC50 5 meas. best 8.7
IC50 2 meas. best 6.52
Ki 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin D3 receptor
CHEMBL3150
 Ki 8.7 8.7 2.0 1
HL-60
CHEMBL383
 EC50 8.7 8.7 2.0 1
Vitamin D3 receptor
CHEMBL3150
 EC50 7.7 7.35 20.0 2
Vitamin D3 receptor
CHEMBL1977
 EC50 6.82 6.76 150.0 2
Vitamin D3 receptor
CHEMBL1977
 IC50 6.52 6.26 300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 EC50 = 2.0 nM 8.7 Induction of differentiation of human HL-60 cells promyelocytes to monocytes aft... 18722130
Vitamin D3 receptor Ki = 2.0 nM 8.7 Displacement of [3H]1-alpha,25-(OH)2D3 from rat recombinant full length VDR 18722130
Vitamin D3 receptor EC50 = 20.0 nM 7.7 Displacement of [3H]1,25-(OH)2D3 from rat recombinant His-tagged VDR ligand-bind... 17904370
Vitamin D3 receptor EC50 = 100.0 nM 7.0 Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells tr... 18722130
Vitamin D3 receptor EC50 = 150.0 nM 6.82 Agonist activity at human VDR in COS7 cells assessed as induction of transcripti... 17904370
Vitamin D3 receptor EC50 = 200.0 nM 6.7 Agonist activity at human VDR in HEK293 cells assessed as induction of transcrip... 17904370
Vitamin D3 receptor IC50 = 300.0 nM 6.52 Antagonist activity at human VDR in HEK293 cells assessed as induction of transc... 17904370
Vitamin D3 receptor IC50 = 1000.0 nM 6.0 Antagonist activity at human VDR in COS7 cells assessed as induction of transcri... 17904370

Literature References

PubMed DOI Target Context # Activities
18722130 10.1016/j.bmc.2008.08.011 Rattus norvegicus 8
17904370 10.1016/j.bmc.2007.09.017 Vitamin D3 receptor 7
18722130 10.1016/j.bmc.2008.08.011 Vitamin D3 receptor 5
18722130 10.1016/j.bmc.2008.08.011 HL-60 1

Data from ChEMBL 36 via Core Engine