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Compound Detail

CHEMBL194392

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COc1cc([C@H]2OC[C@]3(CO)[C@H](C)[C@H]2C(C)=C[C@@H]3C)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194392
Phase Preclinical
Structure Type MOL
InChI Key JVGXICUTXHMMNN-KFNRRLBXSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
3.30
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.84
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 C19H26O4
MW 318.41
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.69

Activity Summary

IC50 1 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sex hormone-binding globulin
CHEMBL3305
 IC50 4.65 4.65 22400.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 730000.0 1/M Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sex hormone-binding globulin IC50 = 22400.0 nM 4.65 Inhibitory concentration against [3H]-DHT binding to human sex hormone-binding g... 15857126

Literature References

PubMed DOI Target Context # Activities
15857126 10.1021/jm049087f Sex hormone-binding globulin 5

Data from ChEMBL 36 via Core Engine