SCHEMBL8621135

SCHEMBL8621135

O=C(OC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 1.00
POLB P06746 4/20 1.00
CYP2C9 P11712 1/20 1.00
CYP2C19 P33261 1/20 1.00
ALDH1A1 P00352 5/20 0.78
CRHBP P24387 1/20 0.61
CRHR2 Q13324 1/20 0.61
MEN1 O00255 2/20 0.54
KMT2A Q03164 2/20 0.54
HTR1A P08908 1/20 0.54
PTPN2 P17706 1/20 0.53
PTPN1 P18031 1/20 0.53
SMN1; SMN2 Q16637 2/20 0.52
HTT P42858 1/20 0.52
L3MBTL1 Q9Y468 1/20 0.49
GAA P10253 1/20 0.49
SCN1A P35498 1/20 0.48
SCN2A Q99250 1/20 0.48
SCN3A Q9NY46 1/20 0.48

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
SCHEMBL8551863 0.82 MAPT (0.69) MAPTPOLBCYP2C9CYP2C19ALDH1A1
SCHEMBL21541871 0.82 MAPT (0.69) MAPTPOLBCYP2C9CYP2C19ALDH1A1
SCHEMBL13616264 0.82 MAPT (0.70) MAPTPOLBCYP2C9CYP2C19ALDH1A1
SCHEMBL23783139 0.82 MAPT (0.69) MAPTPOLBCYP2C9CYP2C19ALDH1A1
SCHEMBL27950762 0.82 MAPT (0.70) MAPTPOLBCYP2C9CYP2C19ALDH1A1
SCHEMBL23300904 0.82 MAPT (0.69) MAPTPOLBCYP2C9CYP2C19ALDH1A1
SCHEMBL11976987 0.82 MAPT (0.69) MAPTPOLBCYP2C9CYP2C19ALDH1A1
Hydrochloric Acid SCHEMBL8555329 0.81 MAPT (0.68) MAPTPOLBCYP2C9CYP2C19ALDH1A1
Hydrochloric Acid SCHEMBL6622524 0.80 MAPT (0.67) MAPTPOLBCYP2C9CYP2C19ALDH1A1
SCHEMBL6052363 0.80 MAPT (0.66) MAPTPOLBCYP2C9CYP2C19ALDH1A1

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-0871613-A1 BENZYL PIPERIDINE DERIVATIVES AS PHARMACEUTICAL AGENTS F. HOFFMANN-LA ROCHE AG (CH) 1998-10-21 EP disclosed
WO-1996035666-A1 BENZYL PIPERIDINE DERIVATIVES AS PHARMACEUTICAL AGENTS F.HOFFMANN-LA ROCHE AG (CH) 1996-11-14 WO disclosed