SCHEMBL4609558

SCHEMBL4609558

O=C(Cc1ccccc1)Nc1c(C(=O)O)cccc1[N+](=O)[O-]

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.54
SMN1; SMN2 Q16637 3/20 0.54
KDM4E B2RXH2 2/20 0.53
LMNA P02545 1/20 0.53
KMT2A Q03164 3/20 0.49
TSHR P16473 1/20 0.49
L3MBTL1 Q9Y468 2/20 0.48
PKM P14618 1/20 0.48
RAB9A P51151 3/20 0.48
GAA P10253 2/20 0.48
CDK2 P24941 1/20 0.47
NPC1 O15118 2/20 0.46
EPHX2 P34913 1/20 0.46
MEN1 O00255 2/20 0.46
CTSD P07339 1/20 0.46
KCNMA1 Q12791 1/20 0.45
KDM6B O15054 1/20 0.45
KDM4D Q6B0I6 1/20 0.45
KDM4C Q9H3R0 1/20 0.45
MAPT P10636 1/20 0.45

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
SCHEMBL7910018 0.81 L3MBTL1 (0.49) ALDH1A1SMN1; SMN2KDM4ELMNAKMT2A
SCHEMBL11522354 0.81 TSHR (0.49) ALDH1A1KDM4ELMNAKMT2ATSHR
SCHEMBL1554426 0.81 TSHR (0.63) ALDH1A1KDM4EKMT2ATSHRL3MBTL1
SCHEMBL2327515 0.79 EPHX2 (0.61) ALDH1A1SMN1; SMN2KDM4ELMNAKMT2A
SCHEMBL8539689 0.79 CYP1A2 (0.53) ALDH1A1KDM4ELMNAKMT2ATSHR
SCHEMBL8539685 0.79 CYP1A2 (0.53) ALDH1A1KDM4ELMNAKMT2ATSHR
SCHEMBL11138425 0.79 TSHR (0.55) ALDH1A1KDM4EKMT2ATSHRL3MBTL1
SCHEMBL5110430 0.79 TSHR (0.59) ALDH1A1SMN1; SMN2KDM4ELMNAKMT2A
SCHEMBL3260677 0.79 RAB9A (0.74) ALDH1A1SMN1; SMN2LMNAKMT2AL3MBTL1
SCHEMBL3393320 0.78 RAB9A (0.58) ALDH1A1SMN1; SMN2KDM4ELMNAKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0961825-B1 MUTANT PENICILLIN G ACYLASES BRISTOL MYERS SQUIBB CO (US) 2008-07-30 EP disclosed
EP-0961825-A4 MUTANT PENICILLIN G ACYLASES BRISTOL MYERS SQUIBB CO (US) 2002-11-20 EP disclosed
US-6403356-B1 GENETIC ENGINEERED POLYPEPTIDE BRISTOL-MYERS SQUIBB CO. 2002-06-11 US disclosed
EP-0961825-A1 MUTANT PENICILLIN G ACYLASES BRISTOL-MYERS SQUIBB COMPANY (US) 1999-12-08 EP disclosed
WO-1998020120-A1 MUTANT PENICILLIN G ACYLASES BRISTOL-MYERS SQUIBB COMPANY (US) 1998-05-14 WO disclosed