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Compound Detail

CHEMBL530555

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COc1c2c(cc3c1C1Oc4c(ccc(O)c4CC=C(C)C)C1CO3)OC(C)(C)C=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL530555
Phase Preclinical
Structure Type MOL
InChI Key FUNJPZFUOULIEZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.70
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.65
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 C26H28O5
MW 420.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 3.09

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 19000.0 nM 4.72 Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate asse... 18533708

Literature References

PubMed DOI Target Context # Activities
18533708 10.1021/jm800054h 11-beta-hydroxysteroid dehydrogenase 1 2
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 1 2
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 2 1
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 3 1
18533708 10.1021/jm800054h Aldo-keto reductase family 1 member C3 1

Data from ChEMBL 36 via Core Engine