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Compound Detail

CHEMBL388090

SIPHOLENOL I
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CC1(C)O[C@@H]2CC[C@](C)(O)[C@H](CC[C@@]34O[C@]3(C)[C@H](O)CC3C(CC[C@@]3(C)O)C4(C)C)[C@@]2(C)CC[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388090
Name SIPHOLENOL I
Phase Preclinical
Structure Type MOL
InChI Key WWWZOBMNBOEYTA-NYKFADQYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

508.7
MW (Da)
4.35
ALogP
6
HBA
4
HBD
102.7
PSA (Ų)
0.42
QED
1
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 C30H52O6
MW 508.74
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.75

Activity Summary

IC50 2 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 8.07 8.07 8.6 1
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 8.6 nM 8.07 Reversal of P-gp-mediated multidrug resistance to Cytotoxicity of colchicine aga... 17488128
Unchecked IC50 = 2870.0 nM 5.54 Reversal of P-gp-mediated multidrug resistance to Cytotoxicity of colchicine aga... 17488128

Literature References

PubMed DOI Target Context # Activities
17488128 10.1021/np0605889 NON-PROTEIN TARGET 3
17488128 10.1021/np0605889 KB 3-1 1
17488128 10.1021/np0605889 Unchecked 1
17488128 10.1021/np0605889 KB 1

Data from ChEMBL 36 via Core Engine