Sugi Predict

Sugi Predict / Compounds / SCHEMBL5801187

SCHEMBL5801187

SCHEMBL5801187

COc1cc2c(CC(=O)NC(C)C(=O)OC(=O)C(C)(C)NC(=O)Cc3c(C)n(C(=O)c4ccc(C(F)(F)F)cc4)c4cc(F)c(OC)cc34)c(C)n(C(=O)c3ccc(C(F)(F)F)cc3)c2cc1F

nearest known ligand 0.51

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ AKR1C3 P42330 3/20 0.51
▸ PTGS2 P35354 15/20 0.51
▸ AKR1C2 P52895 2/20 0.50
▸ PTGS1 P23219 1/20 0.42

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
SCHEMBL5801189 0.89 AKR1C3 (0.52) AKR1C3PTGS2AKR1C2PTGS1
SCHEMBL5559515 0.88 AKR1C3 (0.57) AKR1C3PTGS2AKR1C2PTGS1
SCHEMBL5554627 0.87 AKR1C3 (0.59) AKR1C3PTGS2AKR1C2PTGS1
SCHEMBL5559089 0.86 AKR1C3 (0.57) AKR1C3PTGS2AKR1C2PTGS1
SCHEMBL5554385 0.85 PTGS2 (0.60) AKR1C3PTGS2AKR1C2PTGS1
SCHEMBL5558848 0.83 AKR1C3 (0.58) AKR1C3PTGS2AKR1C2PTGS1
SCHEMBL6425664 0.83 AKR1C3 (0.59) AKR1C3PTGS2AKR1C2PTGS1
SCHEMBL5554740 0.81 AKR1C3 (0.58) AKR1C3PTGS2AKR1C2PTGS1
SCHEMBL5558207 0.80 AKR1C3 (0.54) AKR1C3PTGS2AKR1C2PTGS1
SCHEMBL5801344 0.80 PTGS2 (0.53) AKR1C3PTGS2AKR1C2

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-2006050120-A2 SYNTHESIS OF COX-2 AND FAAH INHIBITORS MICROBIA, INC. (US) 2006-05-11 — — WO disclosed