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Compound Detail

CHEMBL1908376

SEOCALCITOL
🧪 Phase III
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🧪 Phase III
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1908376
Name SEOCALCITOL
Phase Phase III
Structure Type MOL
InChI Key LVLLALCJVJNGQQ-SEODYNFXSA-N

Known Names

CB-1089 Eb-1089 Seocalcitol
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names
1
Indications
1
Mechanisms

Molecular Properties

454.7
MW (Da)
6.43
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -calci-

Extended Properties

Molecular Formula C30H46O3
MW 454.70
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 2.57

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Vitamin D receptor agonist AGONIST Vitamin D3 receptor ✓ ✓

Indications

Carcinoma, Hepatocellular

Activity Summary

EC50 7 meas. best 6.96
IC50 1 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 9.6 9.6 0.2 1
Vitamin D3 receptor
CHEMBL1977
 EC50 6.96 6.96 110.0 1
Usutu virus
CHEMBL4296609
 EC50 5.67 5.335 2130.0 2
Zika virus
CHEMBL4296612
 EC50 5.55 5.125 2830.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 0.25 nM 9.6 Compound was tested in vitro to inhibit proliferation of U 937 human histiolytic... -
Vitamin D3 receptor EC50 = 110.0 nM 6.96 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Usutu virus EC50 = 2130.0 nM 5.67 Antiviral activity against USUV 3345 isolate Arb276 infected in African green mo... 36623328
Zika virus EC50 = 2830.0 nM 5.55 Antiviral activity against ZIKV HPF2013 infected in African green monkey Vero ce... 36623328
Zika virus EC50 = 7510.0 nM 5.12 Antiviral activity against ZIKV MR766 infected in African green monkey Vero cell... 36623328
Zika virus EC50 = 9860.0 nM 5.01 Antiviral activity against ZIKV MR766 infected in African green monkey Vero cell... 36623328
Usutu virus EC50 = 9940.0 nM 5.0 Antiviral activity against USUV 3345 isolate Arb276 infected in African green mo... 36623328
Zika virus EC50 = 15250.0 nM 4.82 Antiviral activity against ZIKV HPF2013 infected in African green monkey Vero ce... 36623328

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4689842 Fibroblast 7
36623328 10.1016/j.ejmech.2022.115081 Zika virus 4
- 10.6019/CHEMBL5724696 TERT-RPE1 4
36623328 10.1016/j.ejmech.2022.115081 ADMET 3
20014752 10.1021/tx900326k Hepatotoxicity 3
36623328 10.1016/j.ejmech.2022.115081 Vero 3
36623328 10.1016/j.ejmech.2022.115081 Usutu virus 2
15055995 10.1021/jm0310582 Vitamin D3 receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1016/S0960-894X(00)80126-2 U-937 2
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1

Data from ChEMBL 36 via Core Engine