SCHEMBL6474872

SCHEMBL6474872

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

nearest known ligand 0.56

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.56
MEN1 O00255 3/20 0.56
ALDH1A1 P00352 4/20 0.53
TDP1 Q9NUW8 1/20 0.52
CNR1 P21554 1/20 0.50
CNR2 P34972 1/20 0.50
NPC1 O15118 1/20 0.49
CES1 P23141 2/20 0.48
MAPT P10636 2/20 0.48
LMNA P02545 1/20 0.48
GAA P10253 1/20 0.48
CES2 O00748 1/20 0.47
SRD5A2 P31213 1/20 0.47
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
KDM4E B2RXH2 1/20 0.46
FNTA P49354 1/20 0.46
FNTB P49356 1/20 0.46
CYP2C19 P33261 1/20 0.46

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
SCHEMBL27787627 0.87 ALDH1A1 (0.48) KMT2AMEN1ALDH1A1CNR1CNR2
SCHEMBL4447625 0.87 KMT2A (0.47) KMT2AMEN1ALDH1A1TDP1CNR1
SCHEMBL1857061 0.87 FNTA (0.58) KMT2AMEN1ALDH1A1TDP1NPC1
SCHEMBL7561593 0.86 FAAH (0.52) KMT2AMEN1ALDH1A1NPC1MAPT
SCHEMBL12814969 0.85 ALDH1A1 (0.64) KMT2AMEN1ALDH1A1TDP1CNR1
SCHEMBL6554210 0.84 KMT2A (0.55) KMT2AMEN1ALDH1A1TDP1MAPT
SCHEMBL3714135 0.84 FFAR1 (0.53) KMT2AMEN1ALDH1A1TDP1NPC1
SCHEMBL10346999 0.84 ALDH1A1 (0.49) KMT2AMEN1ALDH1A1TDP1CNR1
SCHEMBL2452348 0.84 ALDH1A1 (0.49) KMT2AMEN1ALDH1A1TDP1CNR1
SCHEMBL7105979 0.84 ALDH1A1 (0.49) KMT2AMEN1ALDH1A1TDP1CNR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6894052-B1 Serotonergic receptor antagonist RECORDATI S.A. CHEMICAL AND PHARMACEUTICAL COMPANY (CH) 2005-05-17 US disclosed
EP-1000046-B1 PIPERAZINE DERIVATIVES ACTIVE ON THE LOWER URINARY TRACT RECORDATI CHEM PHARM (CH) 2003-11-26 EP disclosed
US-6218167-B1 NUCLEIC ACID SEQUENCE ENCODING ESTERASE ENZYMES CHARACTERIZED BY THE ABILITY TO REMAIN STABLE AT CERTAIN TEMPERATURES, SUBSTRATE SPECIFICITIES, AND ACTIVITY PROFILE; CELLS TRANSFORMED WITH NUCLEIC ACID THERMOGEN, INC. 2001-04-17 US disclosed
EP-1005556-A2 STABLE BIOCATALYSTS FOR ESTER HYDROLYSIS Thermogen, Inc. (US) 2000-06-07 EP disclosed
WO-1998046770-A9 STABLE BIOCATALYSTS FOR ESTER HYDROLYSIS 1999-03-18 WO disclosed
WO-1998046770-A2 STABLE BIOCATALYSTS FOR ESTER HYDROLYSIS THERMOGEN, INC. (US) 1998-10-22 WO disclosed