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Sugi Predict / Compounds / SCHEMBL15083185

SCHEMBL15083185

SCHEMBL15083185

C=CCCC(=O)N[C@@H](CCC(=O)SCc1ccccc1)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1CC(n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O

nearest known ligand 0.44

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ ENPP1 P22413 1/20 0.44
▸ RNASEL Q05823 9/20 0.42
▸ P2RX3 P56373 2/20 0.41
▸ P2RX4 Q99571 2/20 0.41
▸ P2RX2 Q9UBL9 2/20 0.41
▸ P2RX6 O15547 1/20 0.41
▸ P2RX1 P51575 1/20 0.41
▸ P2RX5 Q93086 1/20 0.41
▸ P2RY11 Q96G91 1/20 0.41
▸ P2RX7 Q99572 1/20 0.41

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
SCHEMBL16288675 1.00 ENPP1 (0.44) ENPP1RNASELP2RX3P2RX4P2RX2
SCHEMBL16288670 1.00 ENPP1 (0.44) ENPP1RNASELP2RX3P2RX4P2RX2
SCHEMBL16574571 1.00 ENPP1 (0.44) ENPP1RNASELP2RX3P2RX4P2RX2
SCHEMBL16288673 1.00 ENPP1 (0.44) ENPP1RNASELP2RX3P2RX4P2RX2
SCHEMBL16288598 0.96 ENPP1 (0.45) ENPP1RNASELP2RX3P2RX4P2RX2
SCHEMBL15083235 0.96 ENPP1 (0.45) ENPP1RNASELP2RX3P2RX4P2RX2
SCHEMBL16288594 0.96 ENPP1 (0.45) ENPP1RNASELP2RX3P2RX4P2RX2
SCHEMBL16288592 0.96 ENPP1 (0.45) ENPP1RNASELP2RX3P2RX4P2RX2
SCHEMBL23140695 0.94 ENPP1 (0.45) ENPP1RNASELP2RX3P2RX4P2RX2
SCHEMBL16289006 0.94 ENPP1 (0.45) ENPP1RNASELP2RX3P2RX4P2RX2

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-2013100132-A1 PEPTIDE-COMPOUND CYCLIZATION METHOD 中外製薬株式会社 (JP) 2013-07-04 — — WO disclosed
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