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SCHEMBL31182644

SCHEMBL31182644

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

nearest known ligand 0.54

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CALCR P30988 4/20 0.54
▸ BACE1 P56817 2/20 0.52
▸ VIPR2 P41587 6/20 0.51
▸ VIPR1 P32241 4/20 0.51
▸ CRHR1 P34998 1/20 0.50
▸ CRHR2 Q13324 1/20 0.50
▸ HCRTR1 O43613 1/20 0.49
▸ HCRTR2 O43614 1/20 0.49
▸ GLP1R P43220 1/20 0.49

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
SCHEMBL30692675 0.89 GLP1R (0.56) BACE1VIPR2VIPR1GLP1R
SCHEMBL30957808 0.88 GLP1R (0.57) CALCRBACE1CRHR1CRHR2GLP1R
SCHEMBL29649197 0.87 CALCR (0.60) CALCRCRHR1CRHR2GLP1R
SCHEMBL31183008 0.87 CALCR (0.64) CALCRCRHR1CRHR2GLP1R
SCHEMBL30512594 0.87 BACE1 (0.51) BACE1
SCHEMBL30432103 0.86 VIPR1 (0.62) VIPR2VIPR1GLP1R
SCHEMBL30168736 0.86 BACE1 (0.53) CALCRBACE1VIPR2VIPR1
SCHEMBL30168783 0.86 BACE1 (0.53) CALCRBACE1VIPR2VIPR1
SCHEMBL30432555 0.86 CALCR (0.54) CALCRBACE1VIPR1CRHR1CRHR2
SCHEMBL30544069 0.86 BACE1 (0.48) CALCRBACE1VIPR2VIPR1CRHR1

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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