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Compound Detail

CHEMBL10856

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O=C(O)COc1cccc2c1CCC(C/C=C/CC(c1ccccc1)c1ccccc1)C2

Basic Information

ChEMBL ID CHEMBL10856
Phase Preclinical
Structure Type MOL
InChI Key IKDDPURBOGWLMZ-BQYQJAHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
6.42
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30O3
MW 426.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.35

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostacyclin receptor
CHEMBL1995
IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostacyclin receptor IC50 = 3100.0 nM 5.51 Prostaglandin I2 receptor binding by displacement of [3H]iloprost from human pla... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00167-R Prostacyclin receptor 1

Data from ChEMBL 36 via Core Engine