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Sugi Predict / Compounds / SCHEMBL5820566

SCHEMBL5820566

SCHEMBL5820566

COc1ccc2c(c1)c(CCNC(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 15/20 1.00
▸ PTGS1 P23219 13/20 1.00
▸ HRH4 Q9H3N8 1/20 0.61
▸ AKR1C3 P42330 1/20 0.60
▸ AKR1C2 P52895 1/20 0.60
▸ CA12 O43570 1/20 0.59
▸ CA1 P00915 1/20 0.59
▸ CA2 P00918 1/20 0.59
▸ CA4 P22748 1/20 0.59
▸ CA9 Q16790 1/20 0.59

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
SCHEMBL5806528 0.89 PTGS2 (1.00) PTGS2PTGS1HRH4CA12CA1
SCHEMBL5816400 0.85 PTGS2 (0.82) PTGS2PTGS1AKR1C3AKR1C2CA12
SCHEMBL4021172 0.83 PTGS2 (0.79) PTGS2PTGS1AKR1C3
SCHEMBL5822299 0.82 PTGS1 (0.70) PTGS2PTGS1AKR1C3AKR1C2CA12
SCHEMBL12106622 0.81 PTGS2 (0.84) PTGS2PTGS1HRH4AKR1C3AKR1C2
SCHEMBL19749149 0.81 PTGS1 (0.79) PTGS2PTGS1AKR1C3AKR1C2
SCHEMBL220697 0.80 PTGS2 (0.78) PTGS2PTGS1HRH4AKR1C3
SCHEMBL17384883 0.80 PTGS1 (0.77) PTGS2PTGS1AKR1C3AKR1C2
SCHEMBL5808496 0.79 PTGS2 (1.00) PTGS2PTGS1HRH4CA12CA1
SCHEMBL24205757 0.79 PTGS1 (0.76) PTGS2PTGS1AKR1C3AKR1C2

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
WO-2006099416-A1 2-METHYL INDOLE CYCLOOXYGENASE-2 SELECTIVE INHIBITORS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2006-09-21 — — WO claimed