SCHEMBL20782464

SCHEMBL20782464

B[C@H]1C[C@H](C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O)N(C(=O)[C@H]2CCCN2C(=O)CCc2ccc(O)cc2)C1

nearest known ligand 0.39

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ F2 P00734 3/20 0.37
▸ VHL P40337 1/20 0.36
▸ OXTR P30559 2/20 0.36
▸ DPP4 P27487 1/20 0.36
▸ ACE P12821 1/20 0.36
▸ OPRD1 P41143 2/20 0.36
▸ OPRM1 P35372 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
SCHEMBL10624291 0.85 VHL (0.42) F2VHLACEOPRD1
Rotigaptide SCHEMBL20547994 0.80 VHL (0.49) VHLOPRD1OPRM1
Rotigaptide SCHEMBL29359046 0.80 VHL (0.49) VHLOPRD1OPRM1
Rotigaptide SCHEMBL20547993 0.80 VHL (0.49) VHLOPRD1OPRM1
SCHEMBL16925996 0.80 VHL (0.47) VHLOPRD1OPRM1
SCHEMBL19381802 0.80 VHL (0.47) VHLOPRD1OPRM1
SCHEMBL10624289 0.79 F2 (0.38) F2ACEOPRD1OPRM1
SCHEMBL20626228 0.73 VHL (0.52) VHLOPRD1OPRM1
SCHEMBL20415545 0.71 ACE (0.47) F2DPP4ACEOPRD1OPRM1
SCHEMBL29795307 0.70 VHL (0.40) VHL

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-20190070168-A1 GAP JUNCTION-ENHANCING AGENTS FOR TREATMENT OF NECROTIZING ENTEROCOLITIS AND INFLAMMATORY BOWEL DISEASE UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2019-03-07 — — US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20190070168-A1 GAP JUNCTION-ENHANCING AGENTS FOR TREATMENT OF NECROTIZING ENTEROCOLITIS AND INFLAMMATORY BOWEL DISEASE GJA1, VIP, GJB2 F2 3644/4885VHL 3141/4885OXTR 1563/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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