SCHEMBL3130804

SCHEMBL3130804

CC(=O)Oc1c(CCCCO[N+](=O)[O-])cccc1C(=O)O

nearest known ligand 0.53

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 4/20 0.53
KDM4E B2RXH2 2/20 0.47
ALDH1A1 P00352 2/20 0.47
HPGD P15428 2/20 0.47
HSD17B10 Q99714 2/20 0.47
MAPK1 P28482 1/20 0.47
PPARG P37231 1/20 0.42
PPARA Q07869 1/20 0.42
PTGS1 P23219 2/20 0.38
ESR1 P03372 1/20 0.38
ITGB3 P05106 1/20 0.38
ITGA2B P08514 1/20 0.38
HMGB1 P09429 1/20 0.38
TSHR P16473 1/20 0.38
GGT1 P19440 1/20 0.38
BLM P54132 1/20 0.38
NAPRT Q6XQN6 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
SLC16A3 O15427 1/20 0.37

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
SCHEMBL27581275 0.84 KDM4E (0.52) PTGS2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL9426007 0.81 ALDH1A1 (0.52) PTGS2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL28908922 0.81 FOLH1 (0.50) PTGS2TSHRSLC16A3
SCHEMBL7184449 0.80 KDM4E (0.54) PTGS2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL18685991 0.79 KDM4E (0.56) PTGS2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL9163540 0.79 KDM4E (0.52) PTGS2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL3419303 0.78 KDM4E (0.55) PTGS2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL30846846 0.76 PTGS2 (0.52) PTGS2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL9153858 0.75 KDM4E (0.58) PTGS2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL18000031 0.75 KDM4E (0.58) PTGS2KDM4EALDH1A1HPGDHSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010035047-A1 BINARY COMPOSITIONS COMPRISING AN NO-DONOR AND AN A-SMASE INHIBITOR FOR THE TREATMENT OF RESPIRATORY DISEASES PHARMAPATENTS GLOBAL LTD. (GB) 2010-04-01 WO claimed
WO-2010035047-A1 BINARY COMPOSITIONS COMPRISING AN NO-DONOR AND AN A-SMASE INHIBITOR FOR THE TREATMENT OF RESPIRATORY DISEASES PHARMAPATENTS GLOBAL LTD. (GB) 2010-04-01 WO disclosed