SCHEMBL8446288

SCHEMBL8446288

CNc1cc(N(c2ccc(C#N)cc2)n2cnnc2)ccc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 12/20 0.44
MAPT P10636 6/20 0.40
POLB P06746 1/20 0.40
KMT2A Q03164 1/20 0.39
ALDH1A1 P00352 1/20 0.39
CYP1A2 P05177 1/20 0.39
CYP2C9 P11712 1/20 0.39
HPGD P15428 1/20 0.39
CYP2C19 P33261 1/20 0.39
MERTK Q12866 1/20 0.37
VCAM1 P19320 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
SCHEMBL8445502 0.78 CYP19A1 (0.46) CYP19A1MAPTVCAM1
SCHEMBL429783 0.76 VCAM1 (0.54) MAPTPOLBKMT2AALDH1A1CYP1A2
SCHEMBL8443386 0.75 CYP19A1 (0.43) CYP19A1VCAM1
SCHEMBL8443364 0.74 CYP19A1 (0.53) CYP19A1
SCHEMBL8845370 0.70 MAPT (0.41) CYP19A1MAPTPOLBKMT2AALDH1A1
SCHEMBL2249706 0.68 VCAM1 (0.58) MAPTKMT2AMERTKVCAM1
SCHEMBL7287829 0.66 MAPT (0.51) MAPTPOLBKMT2AALDH1A1CYP1A2
SCHEMBL8443328 0.66 CYP19A1 (0.55) CYP19A1MAPTKMT2AALDH1A1CYP1A2
SCHEMBL1725909 0.66 HCAR3 (0.48) MAPTPOLBKMT2AALDH1A1CYP1A2
SCHEMBL12190700 0.65 MAPT (0.50) MAPTPOLBKMT2AALDH1A1CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0641785-B1 TRIAZOLYLATED TERTIARY AMINE COMPOUND OR SALT THEREOF YAMANOUCHI PHARMA CO LTD (JP) 1999-10-27 EP disclosed
EP-0641785-A1 TRIAZOLYLATED TERTIARY AMINE COMPOUND OR SALT THEREOF YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 1995-03-08 EP disclosed