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Compound Detail

CHEMBL486806

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Cc1ccc2c(c1)O[C@H]1O[C@@]3(CC[C@@]21O)c1ccc(C)cc1O[C@@H]3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486806
Phase Preclinical
Structure Type MOL
InChI Key YMKQULZUUJUBPP-HAGHYFMRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.63
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O5
MW 340.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.79

Activity Summary

IC50 2 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.38 5.38 4200.0 1
Amaranthus hypochondriacus
CHEMBL613799
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4200.0 nM 5.38 Inhibition of calmodulin-dependent PDE1 activation 15974630
Amaranthus hypochondriacus IC50 = 12000.0 nM 4.92 Phototoxicity against Amaranthus hypochondriacus 15974630

Literature References

PubMed DOI Target Context # Activities
15974630 10.1021/np0501278 Amaranthus hypochondriacus 1
15974630 10.1021/np0501278 Medicago sativa 1
15974630 10.1021/np0501278 Unchecked 1

Data from ChEMBL 36 via Core Engine