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Compound Detail

CHEMBL1221517

CYTOSPORONE B
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CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221517
Name CYTOSPORONE B
Phase Preclinical
Structure Type MOL
InChI Key UVVWQQKSNZLUQA-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.75
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H26O5
MW 322.40
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.77

Activity Summary

EC50 4 meas. best 9.94
Kd 3 meas. best 6.14
IC50 2 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 EC50 9.94 9.75 0.1 4
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 Kd 6.14 6.03 720.0 3
LNCaP
CHEMBL612518
 IC50 4.87 4.87 13400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.82 4.82 15300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 4immunitygroup A member 1 EC50 = 0.115 nM 9.94 Agonist activity at nuclear orphan receptor Nur77 expressed in human BGC823 cell... 18690216
Nuclear receptor subfamily 4immunitygroup A member 1 EC50 = 0.115 nM 9.94 Inhibition of Gal4-fused Nur77-LBD in human BGC-823 cells 34251209
Nuclear receptor subfamily 4immunitygroup A member 1 EC50 = 0.278 nM 9.56 Agonist activity at nuclear orphan receptor Nur77 expressed in human BGC823 cell... 18690216
Nuclear receptor subfamily 4immunitygroup A member 1 EC50 = 0.278 nM 9.56 Inhibition of Gal4-fused full length Nur77 in human BGC-823 cells 34251209
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 720.0 nM 6.14 Binding affinity to Nur77 Y453A mutant expressed in human BGC823 cells 18690216
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 740.0 nM 6.13 Binding affinity to Nur77 receptor expressed in human BGC823 cells 18690216
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 1510.0 nM 5.82 Binding affinity to NuR77-LBD receptor expressed in human BGC823 cells 18690216
LNCaP IC50 = 13400.0 nM 4.87 Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay 24795803
NON-PROTEIN TARGET IC50 = 15300.0 nM 4.82 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 24795803

Literature References

PubMed DOI Target Context # Activities
18690216 10.1038/nchembio.106 Nuclear receptor subfamily 4immunitygroup A member 1 27
18690216 10.1038/nchembio.106 Nuclear receptor subfamily 4 group A member 1 18
18690216 10.1038/nchembio.106 BGC-823 15
33289551 10.1021/acs.jmedchem.0c00894 Nuclear receptor subfamily 4 group A member 2 13
33289551 10.1021/acs.jmedchem.0c00894 Nuclear receptor subfamily 4immunitygroup A member 1 12
33289551 10.1021/acs.jmedchem.0c00894 Nuclear receptor subfamily 4 group A member 3 12
38422699 10.1016/j.ejmech.2024.116251 Unchecked 8
38422699 10.1016/j.ejmech.2024.116251 Mus musculus 6
18690216 10.1038/nchembio.106 Mus musculus 4
33289551 10.1021/acs.jmedchem.0c00894 Unchecked 3
24795803 10.1039/c2md20243c BGC-823 3
24795803 10.1039/c2md20243c NCI-H460 3
24795803 10.1039/c2md20243c Nuclear receptor subfamily 4immunitygroup A member 1 3
24795803 10.1039/c2md20243c NON-PROTEIN TARGET 3
18690216 10.1038/nchembio.106 NON-PROTEIN TARGET 3
34251209 10.1021/acs.jmedchem.1c00186 Nuclear receptor subfamily 4immunitygroup A member 1 2
24795803 10.1039/c2md20243c LNCaP 2
18690216 10.1038/nchembio.106 Mycobacterium tuberculosis 1
18690216 10.1038/nchembio.106 Staphylococcus aureus 1
18690216 10.1038/nchembio.106 Nuclear receptor subfamily 4 group A member 3 1

Data from ChEMBL 36 via Core Engine