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Compound Detail

CHEMBL486998

SOULARUBINONE
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CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@]4(O)OC[C@]35[C@H]([C@@H](C)[C@H]4O)[C@@H](OC(=O)CC(C)(C)O)C(=O)O[C@@H]5C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486998
Name SOULARUBINONE
Phase Preclinical
Structure Type MOL
InChI Key BASHMUPTLJHSQJ-FZLKNAQGSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
-0.15
ALogP
10
HBA
4
HBD
159.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H34O10
MW 494.54
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.94

Activity Summary

IC50 2 meas. best 7.0
EC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.0 6.7 100.0 2
HL-60
CHEMBL383
 EC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HL60 cells assessed as inhibition of [3... 11754601
HL-60 EC50 = 200.0 nM 6.7 Induction of cell differentiation in human HL60 cells assessed as superoxide ani... 11754601
HL-60 IC50 = 400.0 nM 6.4 Cytotoxicity against human HL60 cells assessed as loss of membrane integrity aft... 11754601

Literature References

PubMed DOI Target Context # Activities
11754601 10.1021/np010212p HL-60 4
7264678 10.1021/np50015a007 P388 1

Data from ChEMBL 36 via Core Engine