SCHEMBL21890308

SCHEMBL21890308

CCCCOP(=O)(OCCCC)OCCC[S+]([O-])c1ccc2[nH]c3ccc([N+](=O)[O-])cc3c(=O)c2c1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CTSV O60911 4/20 0.49
▸ CTSL P07711 4/20 0.49
▸ KCNH2 Q12809 1/20 0.48
▸ MAPT P10636 4/20 0.40
▸ ALDH1A1 P00352 3/20 0.40
▸ MEN1 O00255 3/20 0.40
▸ KMT2A Q03164 3/20 0.40
▸ NPC1 O15118 1/20 0.40
▸ LMNA P02545 1/20 0.40
▸ HSP90AA1 P07900 1/20 0.40
▸ RAB9A P51151 1/20 0.40
▸ NPSR1 Q6W5P4 1/20 0.40
▸ L3MBTL1 Q9Y468 1/20 0.40
▸ POLB P06746 3/20 0.37
▸ TDP1 Q9NUW8 1/20 0.37
▸ CA12 O43570 1/20 0.37
▸ CA9 Q16790 1/20 0.37
▸ KDM4E B2RXH2 1/20 0.36
▸ GAA P10253 1/20 0.36
▸ PARP1 P09874 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
SCHEMBL24067989 0.80 CTSV (0.50) CTSVCTSLKCNH2MAPTALDH1A1
SCHEMBL21889676 0.80 CTSV (0.54) CTSVCTSLKCNH2MAPTALDH1A1
SCHEMBL21889675 0.72 CA12 (0.33) CA12CA9PARP1
SCHEMBL12758175 0.70 CTSV (0.60) CTSVCTSLKCNH2MAPTALDH1A1
SCHEMBL21828647 0.66 CTSV (0.70) CTSVCTSLMAPTALDH1A1MEN1
SCHEMBL17144811 0.66 KCNH2 (1.00) CTSVCTSLKCNH2MAPTALDH1A1
SCHEMBL8001406 0.65 PARP1 (0.53) CTSVCTSLKCNH2MAPTALDH1A1
SCHEMBL3233444 0.65 CA1 (0.75) MAPTALDH1A1NPC1LMNARAB9A
SCHEMBL21828651 0.64 CTSV (1.00) CTSVCTSLMAPTALDH1A1MEN1
SCHEMBL29519210 0.64 CTSV (1.00) CTSVCTSLMAPTALDH1A1MEN1

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-2020069945-A1 NOVEL FLUORESCENCE DYES AND NOVEL ANALYTICAL PROCESSES FOR GLYCAN ANALYSIS Abberior GmbH (DE) 2020-04-09 — — WO disclosed
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