SCHEMBL4959895

SCHEMBL4959895

NCCC1COc2cccc(-c3cc(F)ccc3F)c2O1

nearest known ligand 0.39

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 8/20 0.39
ADRA1D P25100 3/20 0.37
ADRA1A P35348 3/20 0.37
ADRA1B P35368 3/20 0.37
CA2 P00918 3/20 0.36
CYP19A1 P11511 2/20 0.36
PRKAB2 O43741 1/20 0.35
PRKAG1 P54619 1/20 0.35
PRKAA2 P54646 1/20 0.35
PRKAA1 Q13131 1/20 0.35
PRKAG3 Q9UGI9 1/20 0.35
PRKAG2 Q9UGJ0 1/20 0.35
PRKAB1 Q9Y478 1/20 0.35
SLC6A2 P23975 3/20 0.34
SLC6A4 P31645 3/20 0.34
SLC6A3 Q01959 3/20 0.34

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL14364270 0.91 PRKAB2 (0.40) KIF11ADRA1DADRA1AADRA1BCA2
SCHEMBL4960050 0.91 PRKAB2 (0.40) KIF11ADRA1DADRA1AADRA1BCA2
SCHEMBL4961021 0.90 GRM2 (0.37) ADRA1DADRA1AADRA1BCA2CYP19A1
SCHEMBL4961844 0.87 CA2 (0.41) ADRA1DADRA1AADRA1BCA2CYP19A1
SCHEMBL4965344 0.84 CA2 (0.41) ADRA1DADRA1AADRA1BCA2CYP19A1
SCHEMBL4959886 0.83 ADRA1D (0.44) ADRA1DADRA1AADRA1BCA2
SCHEMBL8223751 0.81 PRKAB2 (0.40) ADRA1DADRA1AADRA1BCA2CYP19A1
SCHEMBL6106005 0.81 PRKAB2 (0.40) ADRA1DADRA1AADRA1BCA2CYP19A1
SCHEMBL4960749 0.80 CA2 (0.42) ADRA1DADRA1AADRA1BCA2CYP19A1
SCHEMBL6103982 0.80 AQP1 (0.44) ADRA1DADRA1AADRA1BCA2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1871759-A1 BENZODIOXANE AND BENZODIOXOLANE DERIVATIVES AND USES THEREOF Wyeth a Corporation of the State of Delaware (US) 2008-01-02 EP disclosed
WO-2006116158-A1 BENZODIOXANE AND BENZODIOXOLANE DERIVATIVES AND USES THEREOF WYETH (US) 2006-11-02 WO disclosed
US-20060241172-A1 Benzodioxane and benzodioxolane derivatives and uses thereof WYETH (US) 2006-10-26 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20060241172-A1 Benzodioxane and benzodioxolane derivatives and uses thereof HTR2C, HTR1D, HTR1A KIF11 4612/4885ADRA1D 21/4885ADRA1A 37/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.