SCHEMBL11784170

SCHEMBL11784170

C=CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=O

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 2/20 0.45
ALDH1A1 P00352 9/20 0.42
HPGD P15428 4/20 0.42
KDM4E B2RXH2 3/20 0.42
TSHR P16473 1/20 0.42
HSD17B10 Q99714 1/20 0.42
MEN1 O00255 3/20 0.42
KMT2A Q03164 3/20 0.42
PTGDR2 Q9Y5Y4 2/20 0.42
MAPT P10636 8/20 0.41
LMNA P02545 4/20 0.40
SMN1; SMN2 Q16637 3/20 0.40
MAPK1 P28482 2/20 0.40
NPSR1 Q6W5P4 2/20 0.40
NPC1 O15118 1/20 0.40
S1PR4 O95977 1/20 0.40
ITGA4 P13612 1/20 0.40
S1PR1 P21453 1/20 0.40
RAB9A P51151 1/20 0.40
TLR9 Q9NR96 1/20 0.40

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
SCHEMBL7799400 0.85 MAPT (0.55) ERN1ALDH1A1HPGDKDM4EMEN1
SCHEMBL4321242 0.85 ERN1 (0.50) ERN1ALDH1A1HPGDMEN1KMT2A
SCHEMBL3997757 0.83 ALDH1A1 (0.60) ERN1ALDH1A1KDM4EMEN1KMT2A
SCHEMBL6021915 0.81 PTGDR2 (0.61) ERN1ALDH1A1KDM4ETSHRMEN1
SCHEMBL11783380 0.80 PTGDR2 (0.64) ALDH1A1HPGDKDM4ETSHRHSD17B10
SCHEMBL2556381 0.80 SMN1; SMN2 (0.50) ERN1ALDH1A1HPGDKDM4EMEN1
SCHEMBL15330091 0.80 ERN1 (0.51) ERN1ALDH1A1MEN1KMT2APTGDR2
SCHEMBL15331190 0.79 ERN1 (0.50) ERN1ALDH1A1HPGDKMT2APTGDR2
SCHEMBL2556439 0.79 ERN1 (0.50) ERN1ALDH1A1TSHRMEN1KMT2A
SCHEMBL2552640 0.77 MAPT (0.48) ERN1ALDH1A1HPGDKDM4EMEN1

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
US-3968117-A CARDIOVASCULAR BAYER AKTIENGESELLSCHAFT (DT) 1976-07-06 US disclosed
US-3959296-A CARDIOVASCULAR AGENTS BAYER AKTIENGESELLSCHAFT (DT) 1976-05-25 US disclosed