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Sugi Predict / Compounds / SCHEMBL9800617

SCHEMBL9800617

SCHEMBL9800617

O=C(N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1)c1[nH]c2cc(Cl)ccc2c1Cl

nearest known ligand 0.49

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ P2RX1 P51575 1/20 0.49
▸ REN P00797 17/20 0.39
▸ SIRT2 Q8IXJ6 1/20 0.35
▸ GCK P35557 1/20 0.35

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
SCHEMBL9800572 0.94 P2RX1 (0.53) P2RX1RENSIRT2
SCHEMBL9800715 0.88 REN (0.52) P2RX1REN
SCHEMBL9800675 0.83 P2RX1 (0.50) P2RX1RENSIRT2
SCHEMBL8909778 0.83 P2RX1 (0.50) P2RX1RENSIRT2
SCHEMBL8909310 0.82 P2RX1 (0.70) P2RX1RENSIRT2
SCHEMBL9800549 0.82 P2RX1 (0.70) P2RX1RENSIRT2
SCHEMBL9800700 0.82 REN (0.51) P2RX1RENSIRT2
SCHEMBL9800634 0.81 P2RX1 (0.49) P2RX1REN
SCHEMBL9800481 0.81 REN (0.52) P2RX1REN
SCHEMBL8909044 0.81 P2RX1 (0.47) P2RX1RENSIRT2

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-0416373-A2 Amino acid derivatives F. HOFFMANN-LA ROCHE AG (CH) 1991-03-13 — — EP disclosed