SCHEMBL4964058

SCHEMBL4964058

Cc1cccc(C)c1-c1cc(Cl)cc2c1O[C@@H](CN)CO2

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 3/20 0.40
CYP2D6 P10635 2/20 0.36
SLC6A2 P23975 2/20 0.36
SLC6A4 P31645 1/20 0.36
CA1 P00915 1/20 0.36
NPC1 O15118 2/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
AQP1 P29972 2/20 0.34
HTR7 P34969 1/20 0.34
ADRA1D P25100 2/20 0.34
ADRA1A P35348 2/20 0.34
ADRA1B P35368 2/20 0.34
HTT P42858 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
RAB9A P51151 2/20 0.33
SSTR2 P30874 1/20 0.33
SSTR4 P31391 1/20 0.33
PRKAB2 O43741 1/20 0.33
PRKAG1 P54619 1/20 0.33
PRKAA2 P54646 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
SCHEMBL4964065 1.00 CA2 (0.40) CA2CYP2D6SLC6A2SLC6A4CA1
SCHEMBL4962994 0.91 AQP1 (0.36) CA2CYP2D6SLC6A2SLC6A4CA1
SCHEMBL12960512 0.90 CA2 (0.43) CA2CA1AQP1ADRA1DADRA1A
SCHEMBL4960246 0.86 AQP1 (0.44) CA2CA1NPC1L3MBTL1AQP1
SCHEMBL4960253 0.85 CA2 (0.41) CA2CYP2D6SLC6A2SLC6A4ADRA1D
SCHEMBL8231332 0.85 CA2 (0.41) CA2CYP2D6SLC6A2SLC6A4ADRA1D
SCHEMBL4962951 0.83 AQP1 (0.41) CA2SLC6A2CA1NPC1AQP1
SCHEMBL8228420 0.83 CA2 (0.46) CA2SLC6A2SLC6A4CA1NPC1
SCHEMBL8220394 0.82 CA2 (0.44) CA2CYP2D6SLC6A2SLC6A4NPC1
SCHEMBL4962746 0.82 AQP1 (0.44) CA2SLC6A2SLC6A4CA1NPC1

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 7 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
US-20070255065-A1 Benzodioxane and benzodioxolane derivatives and uses thereof WYETH (US) 2007-11-01 US disclosed
US-20070255065-A1 Benzodioxane and benzodioxolane derivatives and uses thereof WYETH (US) 2007-11-01 US 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
US-20060241172-A1 Benzodioxane and benzodioxolane derivatives and uses thereof WYETH (US) 2006-10-26 US 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 (2 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 4153/4885CYP2D6 270/4885SLC6A2 262/4885
US-20070255065-A1 Benzodioxane and benzodioxolane derivatives and uses thereof TBXA2R, HTR2C, NPY1R CA2 2702/4885CYP2D6 255/4885SLC6A2 353/4885

“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.