SCHEMBL9502855

SCHEMBL9502855

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

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.58
POLB P06746 1/20 0.56
MAPT P10636 1/20 0.56
ALDH1A1 P00352 3/20 0.55
SMN1; SMN2 Q16637 2/20 0.55
GPR35 Q9HC97 2/20 0.55
TP53 P04637 1/20 0.55
HPGD P15428 1/20 0.55
TSHR P16473 1/20 0.55
MAPK1 P28482 1/20 0.55
TDP1 Q9NUW8 2/20 0.52
CYP1A2 P05177 1/20 0.50
HIF1A Q16665 1/20 0.50
FLT1 P17948 1/20 0.49
FLT4 P35916 1/20 0.49
KDR P35968 1/20 0.49
CYP3A4 P08684 2/20 0.49
ALOX15 P16050 1/20 0.49
TXNRD1 Q16881 1/20 0.49
TXNRD3 Q86VQ6 1/20 0.49

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
SCHEMBL9502862 0.89 CES2 (0.68) CES2POLBMAPTALDH1A1SMN1; SMN2
SCHEMBL11130755 0.89 CES2 (0.58) CES2POLBMAPTALDH1A1SMN1; SMN2
SCHEMBL30179515 0.88 CES2 (0.56) CES2POLBMAPTALDH1A1SMN1; SMN2
SCHEMBL11169142 0.88 CES2 (0.56) CES2POLBMAPTALDH1A1SMN1; SMN2
SCHEMBL23037541 0.86 CES2 (0.55) CES2POLBMAPTALDH1A1SMN1; SMN2
SCHEMBL6960197 0.86 CES2 (0.55) CES2POLBMAPTALDH1A1SMN1; SMN2
SCHEMBL6960199 0.86 KDM4E (0.55) CES2POLBMAPTALDH1A1SMN1; SMN2
SCHEMBL27637380 0.84 KMT2A (0.55) MAPTALDH1A1SMN1; SMN2TP53HPGD
SCHEMBL5341177 0.83 CES2 (0.63) CES2POLBMAPTALDH1A1SMN1; SMN2
SCHEMBL6750268 0.82 SMN1; SMN2 (0.65) CES2POLBMAPTALDH1A1SMN1; SMN2

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
EP-0540653-A1 PROCESS FOR PREPARING DIKETONES AND KETO-ACIDS EASTMAN KODAK COMPANY (US) 1993-05-12 EP disclosed
US-5107029-A PROCESS FOR PREPARING DIKETONES AND KETO-ACIDS EASTMAN KODAK COMPANY (US) 1992-04-21 US disclosed
WO-1992001662-A1 PROCESS FOR PREPARING DIKETONES AND KETO-ACIDS EASTMAN KODAK COMPANY (US) 1992-02-06 WO disclosed
US-4948912-A HALOACETOXYALKYL ETHER SOUTHWEST RESEARCH INSTITUTE (US) 1990-08-14 US disclosed
US-4871837-A DEPROTECTING SILYL-PROTECTED CARBOHYDRATES, AMINO ACIDS, PEPTIDES; LEWIS ACID HYDROLYSIS SYMBICOM AKTIEBOLAG (SE) 1989-10-03 US disclosed
EP-0239194-A2 Methods for preparing hydroxy compounds and intermediates SYMBICOM AB (SE) 1987-09-30 EP disclosed