SCHEMBL9666201

SCHEMBL9666201

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

nearest known ligand 0.48

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 1/20 0.47
▸ HTR2A P28223 1/20 0.47
▸ IDO1 P14902 2/20 0.46
▸ ALDH1A1 P00352 3/20 0.44
▸ MAPT P10636 1/20 0.44
▸ RAB9A P51151 2/20 0.44
▸ GAA P10253 1/20 0.44
▸ MAOB P27338 1/20 0.43
▸ MAPK1 P28482 1/20 0.43
▸ L3MBTL1 Q9Y468 1/20 0.43

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
SCHEMBL9666561 0.84 HTR2A (0.52) HTTHTR2AIDO1ALDH1A1RAB9A
SCHEMBL9668197 0.82 HTT (0.46) HTTHTR2AIDO1ALDH1A1MAPT
SCHEMBL1861986 0.79 MMP1 (0.52) IDO1RAB9AMAOB
SCHEMBL9668220 0.79 RAB9A (0.49) HTTHTR2AIDO1ALDH1A1MAPT
SCHEMBL11255725 0.78 HTT (0.56) HTTHTR2AIDO1ALDH1A1MAPT
SCHEMBL9666776 0.78 CPA1 (0.52) RAB9A
SCHEMBL11419632 0.77 IDO1 (0.56) HTTHTR2AIDO1ALDH1A1RAB9A
SCHEMBL10465292 0.76 MAOB (0.56) HTTHTR2AIDO1ALDH1A1MAPT
SCHEMBL6141208 0.76 HTR2A (0.64) HTTHTR2AIDO1ALDH1A1MAPT
SCHEMBL8716892 0.76 RAB9A (0.61) IDO1ALDH1A1MAPTRAB9A

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
Send feedback