SCHEMBL13020161

SCHEMBL13020161

CC(C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)c1cc(O)c(O)c(O)c1)C(C)C)C(=O)O

nearest known ligand 0.52

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ DPP3 Q9NY33 5/20 0.52
▸ CAPN1 P07384 2/20 0.49
▸ CTSB P07858 2/20 0.49
▸ CCKBR P32239 7/20 0.47
▸ CCKAR P32238 1/20 0.47
▸ OPRM1 P35372 1/20 0.46
▸ NTSR2 O95665 1/20 0.46
▸ NTSR1 P30989 1/20 0.46
▸ SORT1 Q99523 1/20 0.46
▸ CASP1 P29466 1/20 0.46
▸ CASP3 P42574 1/20 0.46
▸ CASP7 P55210 1/20 0.46

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
SCHEMBL13020893 0.83 CASP1 (0.54) CASP1CASP3CASP7
SCHEMBL14417484 0.83 CASP1 (0.54) CASP1CASP3CASP7
SCHEMBL29437935 0.81 DPP3 (0.58) DPP3CAPN1CTSBCCKBROPRM1
SCHEMBL13021030 0.81 GHSR (0.49) CASP1CASP3CASP7
SCHEMBL13912385 0.81 GHSR (0.49) CASP1CASP3CASP7
SCHEMBL29437939 0.81 CAPN1 (0.60) DPP3CAPN1CTSBNTSR2NTSR1
SCHEMBL13020158 0.80 CASP1 (0.51) CCKBRCCKAROPRM1CASP1CASP3
SCHEMBL30477480 0.80 CAPN1 (0.65) DPP3CAPN1CTSBNTSR2NTSR1
SCHEMBL29437937 0.80 CAPN1 (0.63) DPP3CAPN1CTSBNTSR2NTSR1
SCHEMBL30224116 0.80 CAPN1 (0.64) DPP3CAPN1CTSBNTSR2NTSR1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100323969-A1 Compounds Binding to P-Selectin ASTELLAS PHARMA EUROPE B.V. (NL) 2010-12-23 — — US disclosed
US-20090062186-A1 Compounds Binding To P-Selectin YAMANOUCHI ERUOPE B.V. (NL) 2009-03-05 — — US disclosed
US-20090062186-A1 Compounds Binding To P-Selectin YAMANOUCHI ERUOPE B.V. (NL) 2009-03-05 — — 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 (2 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-20090062186-A1 Compounds Binding To P-Selectin SELP, SELPLG, SELL DPP3 546/4885CAPN1 3266/4885CTSB 1804/4885
US-20100323969-A1 Compounds Binding to P-Selectin SELP, SELPLG, SELL DPP3 546/4885CAPN1 3266/4885CTSB 1804/4885

“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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