SCHEMBL30006038

SCHEMBL30006038

O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1

nearest known ligand 0.63

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.63
HSD11B1 P28845 2/20 0.61
ALDH1A1 P00352 2/20 0.61
MAPT P10636 4/20 0.60
KMT2A Q03164 3/20 0.60
GAA P10253 2/20 0.60
MEN1 O00255 2/20 0.60
LMNA P02545 3/20 0.58
POLB P06746 1/20 0.58
MAPK1 P28482 1/20 0.57
HSD17B10 Q99714 2/20 0.57
USP2 O75604 1/20 0.57
HPGD P15428 1/20 0.57
TSHR P16473 1/20 0.57

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
SCHEMBL11509019 0.89 HSD11B1 (0.65) HTTHSD11B1ALDH1A1MAPTKMT2A
SCHEMBL12813309 0.84 HTT (0.67) HTTALDH1A1MAPTKMT2AGAA
SCHEMBL5257034 0.84 HTT (0.67) HTTHSD11B1ALDH1A1MAPTKMT2A
SCHEMBL30005036 0.84 HTT (0.67) HTTALDH1A1MAPTKMT2AGAA
SCHEMBL3214214 0.84 ALDH1A1 (0.71) HTTALDH1A1MAPTKMT2AGAA
SCHEMBL11508240 0.83 MEN1 (0.65) HTTHSD11B1ALDH1A1KMT2AGAA
SCHEMBL1711126 0.81 HSD11B1 (0.70) HSD11B1ALDH1A1MAPTKMT2AGAA
SCHEMBL9310984 0.81 ALDH1A1 (0.67) HTTALDH1A1MAPTKMT2AGAA
SCHEMBL14094672 0.81 ALDH1A1 (0.62) HTTALDH1A1MAPTKMT2AGAA
SCHEMBL14127823 0.80 ALDH1A1 (0.61) HTTHSD11B1ALDH1A1MAPTKMT2A

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-2022220725-A1 LPXH INHIBITORS AS ANTI-INFECTIVE AGENTS ZAMARATSKI EDOUARD (SE) 2022-10-20 WO disclosed