SCHEMBL5957059

SCHEMBL5957059

Cc1ccc(S(=O)(=O)OCC2COc3ccc([N+](=O)[O-])c(CC(=O)O)c3O2)cc1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 0.37
LMNA P02545 5/20 0.37
PKM P14618 3/20 0.37
TDP1 Q9NUW8 1/20 0.37
ALDH1A1 P00352 5/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
PRMT5 O14744 1/20 0.36
WDR77 Q9BQA1 1/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
KMT2A Q03164 3/20 0.36
MEN1 O00255 2/20 0.34
FFAR1 O14842 3/20 0.34
CYP3A4 P08684 2/20 0.34
CYP2D6 P10635 2/20 0.34
TSHR P16473 2/20 0.34
CA2 P00918 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34

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
SCHEMBL7396212 1.00 MAPT (0.37) MAPTLMNAPKMTDP1ALDH1A1
SCHEMBL5957102 0.92 FFAR1 (0.35) MAPTLMNAPKMTDP1ALDH1A1
SCHEMBL5957072 0.88 PRMT5 (0.36) MAPTLMNAPKMTDP1ALDH1A1
SCHEMBL13927898 0.88 PRMT5 (0.37) MAPTLMNAPKMTDP1ALDH1A1
SCHEMBL6367075 0.88 PRMT5 (0.37) MAPTLMNAPKMTDP1ALDH1A1
SCHEMBL4369825 0.87 PRMT5 (0.36) MAPTLMNAPKMTDP1ALDH1A1
SCHEMBL4363287 0.87 PRMT5 (0.36) MAPTLMNAPKMTDP1ALDH1A1
SCHEMBL5955022 0.87 LMNA (0.36) MAPTLMNAALDH1A1PRMT5WDR77
SCHEMBL4375214 0.86 PRMT5 (0.36) MAPTLMNAPKMTDP1ALDH1A1
SCHEMBL8223158 0.86 PRMT5 (0.36) MAPTLMNAPKMTDP1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7381723-B2 Azabicyclylmethyl derivatives of 7,8-dihydro-1,6,9,-trioxa-3-aza-cyclopenta[a]naphthalene as 5-HT1A antagonists WYETH (US) 2008-06-03 US disclosed
EP-1726592-A1 Dioxino derivatives and their use as dopanine agonists Wyeth a Corporation of the State of Delaware (US) 2006-11-29 EP disclosed
EP-1375503-A1 Dioxino derivatives and their use as dopanine agonists Wyeth (US) 2004-01-02 EP disclosed
EP-0932609-B1 AZAHETEROCYCLYMETHYL DERIVATIVES OF 2,3,8,9-TETRAHYDRO-7H-1,4-DIOXINO 2,3-e]INDOL-8-ONE WYETH CORP (US) 2003-05-14 EP disclosed
US-5962465-A BRAIN DISORDERS; PSYCHOLOGICAL DISORDERS AMERICAN HOME PRODUCTS CORPORATION (US) 1999-10-05 US disclosed
US-5869490-A ADMINSTERING TO TREAT BRAIN DOPAMINE DYSREGULATION; SCHIZOPHRENIA AMERICAN HOME PRODUCTS CORPORATION (US) 1999-02-09 US disclosed
US-5756532-A Aminomethyl-2 3 8 9-tetrahydro-7H-1 4-dioxino 2 3-E!-indol-8-ones and derivatives AMERICAN HOME PRODUCTS CORPORATION (US) 1998-05-26 US disclosed