SCHEMBL13388052

SCHEMBL13388052

CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O

nearest known ligand 0.58

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ NPY4R P50391 11/20 0.58
▸ NPY1R P25929 8/20 0.58
▸ NPY5R Q15761 8/20 0.58
▸ NPY2R P49146 6/20 0.58
▸ NPBWR1 P48145 1/20 0.52
▸ IL23R Q5VWK5 5/20 0.52
▸ TFPI P10646 1/20 0.51
▸ NMUR2 Q9GZQ4 1/20 0.50
▸ NMUR1 Q9HB89 1/20 0.50
▸ CHRNA1 P02708 1/20 0.50
▸ CHRNG P07510 1/20 0.50
▸ CHRNB1 P11230 1/20 0.50
▸ CHRND Q07001 1/20 0.50

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
SCHEMBL13388431 0.93 NPY4R (0.58) NPY4RNPY1RNPY5RNPY2RNPBWR1
SCHEMBL12510278 0.89 NPY4R (0.49) NPY4RNPY1RNPY5RNPY2RNPBWR1
SCHEMBL30179308 0.86 TFPI (0.48) NPBWR1IL23RTFPINMUR2NMUR1
SCHEMBL30179150 0.86 TFPI (0.48) NPBWR1IL23RTFPINMUR2NMUR1
SCHEMBL30179445 0.86 TFPI (0.48) NPBWR1IL23RTFPINMUR2NMUR1
SCHEMBL30179352 0.86 TFPI (0.48) NPBWR1IL23RTFPINMUR2NMUR1
SCHEMBL12727966 0.84 TFPI (0.56) NPY4RNPY1RNPY5RNPY2RIL23R
SCHEMBL31735160 0.82 OPRD1 (0.54) NPY4RNPY1RNPY5RNPY2RCHRNA1
SCHEMBL24668332 0.81 NPY4R (0.58) NPY4RNPY1RNPY5RNPY2RNPBWR1
SCHEMBL23384363 0.81 NPY4R (0.52) NPY4RNPY1RNPY5RNPY2RNPBWR1

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-7691813-B2 Provided are lactam-cyclized peptide CXCR4 antagonists (g-coupled protein receptor inhibitors) and a ligand SDF-1 (stromal cell-derived factor-1) useful in the in the treatment of cancers, rheumatoid arthritis, pulmonary fibrosis, and HIV infection ELI LILLY AND COMPANY (US) 2010-04-06 — — US disclosed
WO-2008150689-A1 CYCLIC PEPTIDE CXCR4 ANTAGONISTS ELI LILLY AND COMPANY (US) 2008-12-11 — — WO disclosed
US-20080300177-A1 CYCLIC PEPTIDE CXCR4 ANTAGONISTS ELI LILLY AND COMPANY 2008-12-04 — — 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-20080300177-A1 CYCLIC PEPTIDE CXCR4 ANTAGONISTS CXCR4, CXCR1, CXCL12 NPY4R 532/4885NPY1R 456/4885NPY5R 1439/4885

“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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