SCHEMBL9871987

SCHEMBL9871987

CC(CCC(=O)O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.47
NPC1 O15118 1/20 0.47
MAPT P10636 5/20 0.46
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
CNR1 P21554 1/20 0.45
CNR2 P34972 1/20 0.45
TDP1 Q9NUW8 1/20 0.44
KDM4E B2RXH2 2/20 0.44
KCNJ1 P48048 1/20 0.44
KCNH2 Q12809 1/20 0.44
HSP90AA1 P07900 1/20 0.43
MAPK1 P28482 1/20 0.43
LMNA P02545 2/20 0.43
GAA P10253 1/20 0.43
USP2 O75604 1/20 0.43
MMP14 P50281 1/20 0.43
GRM8 O00222 1/20 0.43
GRM6 O15303 1/20 0.43
GRM4 Q14833 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
SCHEMBL27572042 0.91 MMP14 (0.47) ALDH1A1NPC1MAPTMEN1KMT2A
Hydrochloric Acid SCHEMBL27590295 0.89 MMP14 (0.46) ALDH1A1NPC1MAPTMEN1KMT2A
SCHEMBL7919851 0.85 CNR1 (0.55) ALDH1A1NPC1MAPTMEN1KMT2A
SCHEMBL5690769 0.83 FFAR1 (0.53) ALDH1A1NPC1MAPTMEN1KMT2A
SCHEMBL3714135 0.83 FFAR1 (0.53) ALDH1A1NPC1MAPTMEN1KMT2A
SCHEMBL19788211 0.83 KCNJ1 (0.48) ALDH1A1NPC1MAPTMEN1KMT2A
SCHEMBL27571912 0.82 L3MBTL1 (0.54) ALDH1A1MEN1KMT2ALMNAGRM8
SCHEMBL9871396 0.81 MAPT (0.56) ALDH1A1MAPTKMT2ATDP1KDM4E
SCHEMBL11126171 0.81 CNR1 (0.62) ALDH1A1MAPTMEN1KMT2ACNR1
SCHEMBL8646829 0.81 ALDH1A1 (0.46) ALDH1A1NPC1MAPTMEN1KMT2A

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
CN-102267923-B Histone deacetylase inhibitors Taibei Medical University 2015-07-15 CN disclosed
CN-102267923-A Histone deacetylase inhibitors 2011-12-07 CN disclosed
US-5008285-A Antiarthritic agent with low gastric irritability side effect HOECHST-ROUSSEL PHARMACEUTICALS, INC. (US) 1991-04-16 US disclosed
EP-0159684-B1 (6,11-DIHYDRO-11-OXODIBENZ(B,E)OXEPINYL)PENTANOIC ACIDS AND DERIVATIVES, A PROCESS AND INTERMEDIATES FOR THEIR PREPARATION AND THEIR USE AS MEDICAMENTS HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) 1989-09-27 EP disclosed
US-4560701-A ANTIINFLAMMATORY, ANALGESIC AGENTS HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) 1985-12-24 US disclosed
EP-0159684-A2 (6,11-Dihydro-11-oxodibenz(b,e)oxepinyl)pentanoic acids and derivatives, a process and intermediates for their preparation and their use as medicaments HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) 1985-10-30 EP disclosed
EP-0118867-A2 Substituted 4,10-dihydro-10-oxothieno benzoxepins, a method of preparing the same and intermediate thereof and their use as medicaments HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) 1984-09-19 EP disclosed