SCHEMBL9717504

SCHEMBL9717504

CC(=Cc1ccc(OCC(=O)O)cc1)[N+](=O)[O-]

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FBP1 P09467 2/20 0.57
ALDH1A1 P00352 5/20 0.51
MEN1 O00255 4/20 0.51
MAPT P10636 4/20 0.51
KMT2A Q03164 4/20 0.51
JAK2 O60674 1/20 0.51
MITF O75030 1/20 0.51
LMNA P02545 1/20 0.51
CYP1A2 P05177 1/20 0.51
CYP3A4 P08684 1/20 0.51
CYP2C9 P11712 1/20 0.51
NTSR1 P30989 1/20 0.51
CYP2C19 P33261 1/20 0.51
ABL1 P00519 1/20 0.48
EGFR P00533 1/20 0.48
ABL2 P42684 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.46
ALOX15 P16050 1/20 0.46
PTGS2 P35354 1/20 0.46
GPR35 Q9HC97 1/20 0.44

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
SCHEMBL9717619 1.00 FBP1 (0.57) FBP1ALDH1A1MEN1MAPTKMT2A
SCHEMBL9717499 1.00 FBP1 (0.57) FBP1ALDH1A1MEN1MAPTKMT2A
SCHEMBL11246288 0.86 PTGS2 (0.64) FBP1ALDH1A1MEN1MAPTKMT2A
SCHEMBL11246287 0.86 PTGS2 (0.64) FBP1ALDH1A1MEN1MAPTKMT2A
SCHEMBL14198034 0.81 ALOX15 (0.55) ALDH1A1MEN1MAPTKMT2ALMNA
SCHEMBL17559100 0.81 FBP1 (0.55) FBP1ALDH1A1MEN1MAPTKMT2A
SCHEMBL19397777 0.81 FBP1 (0.55) FBP1ALDH1A1MEN1MAPTKMT2A
SCHEMBL17559101 0.81 FBP1 (0.55) FBP1ALDH1A1MEN1MAPTKMT2A
SCHEMBL2747521 0.80 FBP1 (0.62) FBP1ALDH1A1MEN1MAPTKMT2A
SCHEMBL2747523 0.80 FBP1 (0.62) FBP1ALDH1A1MEN1MAPTKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0240256-B1 COMPOUNDS USEFUL IN TREATING SICKLE CELL ANEMIA MERCK & CO. INC. (US) 1992-04-29 EP disclosed
US-4751244-A NITROALKENYL CARBOXYLIC ACIDS MERCK & CO., INC. (US) 1988-06-14 US disclosed
EP-0240256-A2 Compounds useful in treating sickle cell anemia MERCK & CO. INC. (US) 1987-10-07 EP disclosed