SCHEMBL7203836

SCHEMBL7203836

O=C(OCc1cccc([N+](=O)[O-])c1)OCc1cccc([N+](=O)[O-])c1

nearest known ligand 0.60

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 1/20 0.60
RXFP1 Q9HBX9 1/20 0.60
KMT2A Q03164 3/20 0.59
MAPT P10636 3/20 0.59
ALDH1A1 P00352 3/20 0.59
KDM4E B2RXH2 1/20 0.59
GAA P10253 1/20 0.59
MAOB P27338 2/20 0.58
MAOA P21397 1/20 0.58
LMNA P02545 4/20 0.57
TSHR P16473 3/20 0.57
MEN1 O00255 2/20 0.57
PKM P14618 1/20 0.57
POLB P06746 1/20 0.55
HTT P42858 1/20 0.55
ALOX15 P16050 1/20 0.53

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
SCHEMBL11632216 0.89 RAB9A (0.62) RAB9ARXFP1KMT2AMAPTALDH1A1
SCHEMBL3719794 0.87 MAOB (0.63) RAB9ARXFP1KMT2AMAPTALDH1A1
Hydrochloric Acid SCHEMBL11632213 0.87 RAB9A (0.61) RAB9ARXFP1KMT2AMAPTALDH1A1
SCHEMBL1493670 0.87 KMT2A (0.60) RAB9ARXFP1KMT2AMAPTALDH1A1
SCHEMBL3276281 0.87 RAB9A (0.57) RAB9ARXFP1KMT2AMAPTALDH1A1
SCHEMBL11302977 0.87 RAB9A (0.49) RAB9ARXFP1KMT2AMAPTALDH1A1
SCHEMBL28145792 0.84 RAB9A (0.62) RAB9ARXFP1KMT2AMAPTALDH1A1
SCHEMBL11028508 0.83 MAPT (0.61) RAB9ARXFP1KMT2AMAPTALDH1A1
SCHEMBL19165746 0.83 MAOB (0.59) RAB9ARXFP1KMT2AMAPTALDH1A1
SCHEMBL6388462 0.83 RAB9A (0.57) RAB9ARXFP1KMT2AMAPTALDH1A1

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
CN-1324006-C Beta-amino acid nitrile derivs. HOFFMANN LA ROCHE (CH) 2007-07-04 CN disclosed
US-6632606-B1 Methods for single nucleotide polymorphism detection ACLARA BIOSCIENCES, INC. 2003-10-14 US disclosed
CN-1436168-A Beta-amino acid nitrile derivs. HOFFMANN LA ROCHE (CH) 2003-08-13 CN disclosed
WO-2000056925-A2 METHODS FOR SINGLE NUCLEOTIDE POLYMORPHISM DETECTION ACLARA BIOSCIENCES, INC. (US) 2000-09-28 WO disclosed
US-5721099-A Complex combinatorial chemical libraries encoded with tags TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 1998-02-24 US disclosed
US-5565324-A FOR IDENTIFICATION OF NON-OLIGOMERIC COMPOUND, USING SOLID SUPPORT THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 1996-10-15 US disclosed