SCHEMBL18862018

SCHEMBL18862018

COc1ccc(C2CCCN2Cc2ccc(-c3ccccc3[NH+](C)[O-])o2)cc1

nearest known ligand 0.71

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ IL33 O95760 2/20 0.71
▸ KMT2A Q03164 4/20 0.42
▸ MEN1 O00255 3/20 0.42
▸ OPRK1 P41145 2/20 0.41
▸ OPRM1 P35372 1/20 0.41
▸ DRD2 P14416 2/20 0.39
▸ DRD3 P35462 2/20 0.39
▸ SCD5 Q86SK9 2/20 0.39
▸ LMNA P02545 2/20 0.38
▸ KDM4E B2RXH2 2/20 0.37
▸ ALDH1A1 P00352 2/20 0.37
▸ MAPT P10636 2/20 0.37
▸ RAB9A P51151 1/20 0.37
▸ THRB P10828 1/20 0.35
▸ POLB P06746 1/20 0.35

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
SCHEMBL18862291 0.83 IL33 (1.00) IL33KMT2AMEN1OPRK1OPRM1
SCHEMBL18862021 0.67 OPRK1 (0.52) IL33KMT2AMEN1OPRK1OPRM1
SCHEMBL23507317 0.66 DRD2 (0.57) IL33KMT2AMEN1OPRK1OPRM1
SCHEMBL9539833 0.66 SIGMAR1 (0.58) KMT2AOPRK1OPRM1KDM4EALDH1A1
SCHEMBL22639701 0.64 OPRK1 (0.49) IL33KMT2AMEN1OPRK1OPRM1
SCHEMBL18306590 0.64 OPRK1 (0.49) IL33KMT2AMEN1OPRK1OPRM1
SCHEMBL11509465 0.64 OPRK1 (0.58) IL33KMT2AMEN1OPRK1OPRM1
SCHEMBL28519807 0.64 OPRK1 (0.52) IL33KMT2AMEN1OPRK1OPRM1
SCHEMBL8542014 0.63 SMN1; SMN2 (0.50) OPRK1OPRM1DRD2KDM4EALDH1A1
SCHEMBL11512485 0.62 OPRK1 (0.57) IL33KMT2AMEN1OPRK1OPRM1

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
WO-2017083242-A1 INHIBITORS OF SUPPRESSION OF TUMORIGENCITY 2 (ST2) AND METHODS USING THE SAME THE REGENTS OF THE UNIVERSITY OF MICHIGAN (US) 2017-05-18 — — WO disclosed
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