SCHEMBL13129396

SCHEMBL13129396

C#CCOC(=O)COc1c2cccc1Cc1cccc3c1OCCOCCOCCOCCOCCOc1c(cccc1Cc1cccc(c1OCC(=O)OCC#C)C3)C2

nearest known ligand 0.44

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CD69 Q07108 2/20 0.44
▸ LGALS1 P09382 1/20 0.36
▸ NPC1 O15118 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ TAAR1 Q96RJ0 1/20 0.33
▸ GSTP1 P09211 4/20 0.32
▸ GSTA1 P08263 3/20 0.31
▸ TSHR P16473 2/20 0.31
▸ NPSR1 Q6W5P4 1/20 0.31

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
SCHEMBL13129398 0.80 CD69 (0.69) CD69LGALS1ALDH1A1TSHR
SCHEMBL13129394 0.75 KDM4E (0.38) CD69LGALS1ALDH1A1
SCHEMBL704505 0.69 CD69 (0.62) CD69LGALS1ALDH1A1GSTP1GSTA1
SCHEMBL20994038 0.69 CD69 (0.62) CD69LGALS1ALDH1A1GSTP1GSTA1
SCHEMBL18505803 0.69 CD69 (0.36) CD69GSTP1GSTA1TSHR
SCHEMBL18505802 0.68 CD69 (0.36) CD69GSTP1GSTA1TSHR
SCHEMBL12856784 0.67 LMNA (0.35) CD69ALDH1A1TSHR
SCHEMBL14093080 0.66 CD69 (0.34) CD69ALDH1A1
SCHEMBL20121198 0.66 CD69 (0.34) CD69GSTP1GSTA1TSHR
SCHEMBL20121195 0.65 CD69 (0.33) CD69NPC1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100237883-A1 ELECTRICAL DETECTION AND QUANTIFICATION OF CESIUM DERIVATIVES COMMISSARIAT A L' ENERGIE ATOMIQUE ET AUX ENGN ALT (FR) 2010-09-23 — — US disclosed
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