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SCHEMBL31182804

SCHEMBL31182804

CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)O)C(C)C

nearest known ligand 0.65

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ TFPI P10646 1/20 0.65
▸ PTH1R Q03431 8/20 0.56
▸ VIPR1 P32241 1/20 0.54
▸ GLP1R P43220 2/20 0.52
▸ RXFP1 Q9HBX9 1/20 0.52

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
SCHEMBL30804199 0.89 TFPI (0.61) TFPIPTH1RVIPR1RXFP1
SCHEMBL31462000 0.89 NPY4R (0.54) TFPI
SCHEMBL10753782 0.89 TFPI (0.51) TFPIGLP1R
SCHEMBL10753768 0.89 TFPI (0.51) TFPIGLP1R
SCHEMBL29836287 0.88 TFPI (0.62) TFPIPTH1RVIPR1GLP1RRXFP1
SCHEMBL9109393 0.87 TFPI (0.72) TFPIPTH1R
SCHEMBL29489273 0.86 TFPI (0.73) TFPIPTH1RVIPR1GLP1R
SCHEMBL30567688 0.86 TFPI (0.59) TFPIPTH1RVIPR1RXFP1
SCHEMBL31461954 0.86 TFPI (0.52) TFPIPTH1R
SCHEMBL30495773 0.85 TFPI (0.68) TFPIPTH1RVIPR1GLP1R

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
US-20240350475-A1 TRIGONELLINE MITIGATES CARDIOMYOPATHY CAUSED BY SARS-COV-2 SPIKE PROTEIN UNDER OBESITY UNIVERSITY OF SOUTH CAROLINA (US) 2024-10-24 — — US disclosed
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