SCHEMBL7450595

SCHEMBL7450595

COc1c([N+](=O)[O-])cc(C#N)c(Cl)c1O.N#Cc1cc([N+](=O)[O-])c(O)c(O)c1Cl

nearest known ligand 0.42

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 4/20 0.42
EGFR P00533 2/20 0.41
VCAM1 P19320 4/20 0.41
TPMT P51580 1/20 0.41
GRM6 O15303 1/20 0.37
GRIA1 P42261 1/20 0.37
GRIA2 P42262 1/20 0.37
GRIA3 P42263 1/20 0.37
GRIA4 P48058 1/20 0.37
CTSB P07858 1/20 0.36

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
SCHEMBL7369750 0.96 VCAM1 (0.44) GPR35EGFRVCAM1TPMTGRM6
SCHEMBL8728250 0.87 GPR35 (0.53) GPR35VCAM1GRM6GRIA1GRIA2
SCHEMBL7373383 0.81 TPMT (0.44) GPR35EGFRVCAM1TPMTGRM6
SCHEMBL7371372 0.72 KDM4E (0.49) GPR35TPMT
SCHEMBL2958280 0.72 VCAM1 (0.51) GPR35VCAM1GRM6GRIA1GRIA2
SCHEMBL6815361 0.71 GPR35 (0.56) GPR35EGFRTPMT
SCHEMBL5653715 0.71 GPR35 (0.51) GPR35EGFRTPMT
SCHEMBL7369437 0.70 VCAM1 (0.45) GPR35VCAM1GRM6GRIA1GRIA2
SCHEMBL9736340 0.70 VCAM1 (0.49) GPR35VCAM1TPMTGRM6GRIA1
SCHEMBL16901738 0.70 GPR35 (0.44) GPR35VCAM1TPMTGRM6GRIA1

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0237929-B1 3,5-DISUBSTITUTED PYROCATECHOL DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 1993-06-02 EP disclosed