Sugi Predict

Sugi Predict / Compounds / SCHEMBL25100796

SCHEMBL25100796

SCHEMBL25100796

O=S(=O)(Oc1cc(-c2ccccc2)ncc1-c1ccccc1-c1cc(CCc2ccc(-c3ccccc3)nc2)cc(CCc2ccc(-c3ccccc3)nc2)c1)C(F)(F)F

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ CHRM5 P08912 3/20 0.39
▸ CYP11B1 P15538 13/20 0.38
▸ CYP11B2 P19099 13/20 0.38
▸ CYP3A4 P08684 1/20 0.33
▸ NPC1 O15118 1/20 0.32
▸ TP53 P04637 1/20 0.32
▸ RAB9A P51151 1/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32
▸ PTGDR2 Q9Y5Y4 1/20 0.31
▸ NTRK1 P04629 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
SCHEMBL25100950 0.95 CHRM5 (0.36) CHRM5CYP11B1CYP11B2CYP3A4
SCHEMBL25100508 0.87 LDHA (0.34) CHRM5
SCHEMBL25100561 0.87 CHRM5 (0.39) CHRM5CYP11B1CYP11B2CYP3A4
SCHEMBL23956284 0.85 ALOX5AP (0.36) CHRM5CYP11B1CYP11B2PTGDR2
SCHEMBL25100764 0.84 CHRM5 (0.36) CHRM5CYP11B1CYP11B2CYP3A4NPC1
SCHEMBL25100894 0.83 CHRM5 (0.40) CHRM5CYP11B1CYP11B2NPC1TP53
SCHEMBL25100897 0.82 PTGS2 (0.33) CHRM5CYP11B1CYP11B2CYP3A4
SCHEMBL21290394 0.82 CYP11B1 (0.46) CYP11B1CYP11B2CYP3A4NPC1TP53
SCHEMBL23956295 0.82 HSD17B1 (0.37) CHRM5
SCHEMBL23956353 0.80 LDHA (0.42) NPC1TP53RAB9APTGDR2

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
EP-3752512-B1 METAL COMPLEXES MERCK PATENT GMBH (DE) 2023-03-01 — — EP disclosed