SCHEMBL9668158

SCHEMBL9668158

O=C(CC(C(=O)O)c1ccccc1)C(=S)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.54

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ RAB9A P51151 3/20 0.47
▸ MAPT P10636 1/20 0.46
▸ HTT P42858 1/20 0.46
▸ NPSR1 Q6W5P4 1/20 0.46
▸ NPC1 O15118 1/20 0.43
▸ HTR2A P28223 1/20 0.42
▸ TDP1 Q9NUW8 1/20 0.42
▸ KMT2A Q03164 3/20 0.41
▸ CYP1A2 P05177 1/20 0.41
▸ CYP2C19 P33261 1/20 0.41
▸ ATM Q13315 1/20 0.41
▸ MEN1 O00255 2/20 0.40
▸ IDO1 P14902 1/20 0.40

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
SCHEMBL9666946 0.93 RAB9A (0.47) RAB9AMAPTHTTNPSR1NPC1
SCHEMBL9668220 0.88 RAB9A (0.49) RAB9AMAPTHTTNPSR1NPC1
SCHEMBL9666937 0.86 RAB9A (0.47) RAB9AMAPTHTTNPSR1NPC1
SCHEMBL9666917 0.86 RAB9A (0.47) RAB9AMAPTHTTNPSR1NPC1
SCHEMBL9668145 0.83 RAB9A (0.47) RAB9AMAPTHTTNPSR1NPC1
SCHEMBL9666921 0.81 RAB9A (0.47) RAB9AMAPTHTTNPSR1NPC1
SCHEMBL9668140 0.79 RAB9A (0.47) RAB9AMAPTHTTNPSR1NPC1
SCHEMBL9666913 0.79 RAB9A (0.47) RAB9AMAPTHTTNPSR1NPC1
SCHEMBL27431416 0.78 RAB9A (0.51) RAB9AMAPTHTTNPSR1NPC1
SCHEMBL9350698 0.77 RAB9A (0.56) RAB9AMAPTHTTNPSR1NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0219923-B1 ANTIBIOTIC DERIVATIVES, THEIR PRODUCTION AND USE Takeda Chemical Industries, Ltd. (JP) 1992-09-02 — — EP claimed
EP-0219923-B1 ANTIBIOTIC DERIVATIVES, THEIR PRODUCTION AND USE Takeda Chemical Industries, Ltd. (JP) 1992-09-02 — — EP disclosed
US-4851422-A Antibiotic 2-(3-oxo-2-isoxazolidinyl)-5-oxo-2-tetrahydrofuran-carboxylates TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1989-07-25 — — US disclosed
EP-0219923-A1 Antibiotic derivatives, their production and use Takeda Chemical Industries, Ltd. (JP) 1987-04-29 — — EP disclosed
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