SCHEMBL4960749

SCHEMBL4960749

NCCC1COc2cccc(-c3cc(Cl)ccc3Cl)c2O1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 4/20 0.42
CA1 P00915 1/20 0.36
CHRM1 P11229 2/20 0.35
CHRM3 P20309 2/20 0.35
AQP1 P29972 1/20 0.34
ADRA1D P25100 2/20 0.34
ADRA1A P35348 2/20 0.34
ADRA1B P35368 2/20 0.34
NPC1 O15118 2/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
CYP19A1 P11511 1/20 0.33
MAPT P10636 1/20 0.33
HBB P68871 1/20 0.33
SLC6A4 P31645 1/20 0.33
SSTR2 P30874 1/20 0.33
SSTR4 P31391 1/20 0.33
MAOB P27338 2/20 0.33
TSHR P16473 1/20 0.33
RAB9A P51151 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33

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
SCHEMBL6103982 0.91 AQP1 (0.44) CA2CA1AQP1ADRA1DADRA1A
SCHEMBL4962301 0.90 CA2 (0.44) CA2CA1CHRM1CHRM3AQP1
SCHEMBL14364265 0.90 CA2 (0.44) CA2CA1CHRM1CHRM3AQP1
SCHEMBL4962093 0.88 CA2 (0.48) CA2ADRA1DADRA1AADRA1B
SCHEMBL6104378 0.85 HTT (0.41) CA2ADRA1DADRA1AADRA1BSLC6A4
SCHEMBL4958758 0.84 CA2 (0.47) CA2ADRA1DADRA1AADRA1B
SCHEMBL8225450 0.82 HTR2A (0.39) CA2ADRA1DADRA1AADRA1BNPC1
SCHEMBL4960741 0.82 CA2 (0.46) CA2CA1AQP1ADRA1DADRA1A
SCHEMBL14364264 0.81 AQP1 (0.51) CA2CA1AQP1ADRA1DADRA1A
SCHEMBL4963835 0.81 AQP1 (0.51) CA2CA1AQP1ADRA1DADRA1A

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 CA2 4153/4885CA1 4027/4885CHRM1 6/4885

“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.