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SCHEMBL3697772

SCHEMBL3697772

CC(C[C@H]1CC[C@H](NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)CC1)C(=O)O

nearest known ligand 0.40

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ C3AR1 Q16581 13/20 0.40
▸ CYP2C19 P33261 1/20 0.37
▸ SMN1; SMN2 Q16637 1/20 0.37
▸ ALDH1A1 P00352 1/20 0.37
▸ PTGS2 P35354 4/20 0.36
▸ PTGES O14684 1/20 0.36
▸ CCR1 P32246 1/20 0.36

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
SCHEMBL3695472 1.00 C3AR1 (0.40) C3AR1CYP2C19SMN1; SMN2ALDH1A1PTGS2
SCHEMBL1080027 0.93 C3AR1 (0.37) C3AR1CYP2C19SMN1; SMN2ALDH1A1PTGS2
SCHEMBL3693933 0.89 BACE1 (0.34) CYP2C19SMN1; SMN2ALDH1A1
SCHEMBL3696265 0.89 BACE1 (0.34) CYP2C19SMN1; SMN2ALDH1A1
Bicarbonate SCHEMBL3693977 0.89 C3AR1 (0.45) C3AR1CYP2C19ALDH1A1
SCHEMBL1194093 0.88 C3AR1 (0.42) C3AR1PTGS2PTGES
SCHEMBL3693796 0.88 C3AR1 (0.42) C3AR1PTGS2PTGES
SCHEMBL1194091 0.88 C3AR1 (0.42) C3AR1PTGS2PTGES
SCHEMBL1194163 0.87 C3AR1 (0.42) C3AR1CYP2C19SMN1; SMN2
SCHEMBL12872154 0.87 C3AR1 (0.42) C3AR1CYP2C19SMN1; SMN2

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-2268625-B1 OXO-HETEROCYCLIC SUBSTITUTED CARBOXYLIC ACID DERIVATES AND THE USE THEREOF Bayer Pharma AG (DE) 2012-05-16 — — EP disclosed