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Compound Detail

CHEMBL1765353

DYSIDIOLIDE
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C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)C[C@@H](O)C1=CC(=O)O[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765353
Name DYSIDIOLIDE
Phase Preclinical
Structure Type MOL
InChI Key JOYRNJIWPUZFBJ-IWTVZHICSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

402.6
MW (Da)
5.06
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H38O4
MW 402.58
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 3.08

Activity Summary

IC50 9 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SBC-5
CHEMBL614896
 IC50 5.27 5.27 5400.0 1
HL-60
CHEMBL383
 IC50 5.15 5.15 7100.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.03 4.935 9400.0 6
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SBC-5 IC50 = 5400.0 nM 5.27 The compound was tested for its inhibitory activity against SBC-5 human lung can... 11086732
HL-60 IC50 = 7100.0 nM 5.15 The compound was tested for its inhibitory activity against HL-60 human leukemia... 11086732
M-phase inducer phosphatase 1 IC50 = 9400.0 nM 5.03 Concentration required to inhibit human Cell division cycle 25A activity 15149692
M-phase inducer phosphatase 1 IC50 = 9400.0 nM 5.03 Inhibitory activity tested against cell division cycle 25A (assay using fluoresc... 11262093
M-phase inducer phosphatase 1 IC50 = 9400.0 nM 5.03 Compound was evaluated for the inhibition of Cdc25A phosphatase by using p-nitro... 9822537
M-phase inducer phosphatase 1 IC50 = 9400.0 nM 5.03 Inhibitory concentration against dual-specificity phosphatase Cell division cycl... 15261298
M-phase inducer phosphatase 1 IC50 = 9400.0 nM 5.03 Inhibition of human Cdc25A 21420867
M-phase inducer phosphatase 1 IC50 = 35000.0 nM 4.46 The compound was tested for its inhibitory activity against Cell division cycle ... 11086732
M-phase inducer phosphatase 2 IC50 = 87000.0 nM 4.06 The compound was tested for its inhibitory activity against Cell division cycle ... 11086732

Literature References

PubMed DOI Target Context # Activities
15149692 10.1016/j.bmcl.2004.03.100 M-phase inducer phosphatase 1 1
11086732 10.1016/s0960-894x(00)00527-8 M-phase inducer phosphatase 1 1
11086732 10.1016/s0960-894x(00)00527-8 M-phase inducer phosphatase 2 1
11086732 10.1016/s0960-894x(00)00527-8 SBC-5 1
11086732 10.1016/s0960-894x(00)00527-8 HL-60 1
11262093 10.1021/jm0004401 M-phase inducer phosphatase 1 1
9822537 10.1021/jm980500r M-phase inducer phosphatase 1 1
15261298 10.1016/j.bmcl.2004.05.083 M-phase inducer phosphatase 1 1
21420867 10.1016/j.bmc.2011.02.047 M-phase inducer phosphatase 1 1

Data from ChEMBL 36 via Core Engine