SCHEMBL20126945

SCHEMBL20126945

CC(C)(C)C(=O)CC[C@H](NC(=O)CCCCCCCCCCc1ccc(C(F)(F)F)cc1C(F)(F)F)C(=O)O

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
NOD1 Q9Y239 3/20 0.40
POLQ O75417 4/20 0.40
S1PR1 P21453 1/20 0.39
CYSLTR2 Q9NS75 1/20 0.37
CYSLTR1 Q9Y271 1/20 0.37
ALB P02768 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.36
RXRA P19793 1/20 0.36
NR1H2 P55055 1/20 0.36
NR1H3 Q13133 1/20 0.36
HDAC1 Q13547 1/20 0.35
HDAC8 Q9BY41 1/20 0.35
GART P22102 3/20 0.35
FOLH1 Q04609 1/20 0.35

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
SCHEMBL20100672 0.90 NOD1 (0.40) NOD1S1PR1GARTFOLH1
SCHEMBL20100673 0.85 ALB (0.47) NOD1ALBRXRANR1H2NR1H3
SCHEMBL20100670 0.79 NOD1 (0.41) NOD1ALBGART
SCHEMBL20100671 0.76 ITGB3 (0.47) NOD1ALBHDAC1
SCHEMBL29172379 0.75 CYSLTR2 (0.51) POLQS1PR1CYSLTR2CYSLTR1RXRA
SCHEMBL20100662 0.75 ACE (0.38) NOD1SMN1; SMN2FOLH1
SCHEMBL20100660 0.74 NOD1 (0.52) NOD1
SCHEMBL20100658 0.74 NOD1 (0.52) NOD1
SCHEMBL21955523 0.74 NOD1 (0.57) NOD1FOLH1
SCHEMBL21282066 0.74 NOD1 (0.57) NOD1FOLH1

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-20180127476-A1 CYCLIC PEPTIDE TYROSINE TYROSINE COMPOUNDS AS MODULATORS OF NEUROPEPTIDE Y RECEPTORS JANSSEN PHARMACEUTICA NV (BE) 2018-05-10 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-20180127476-A1 CYCLIC PEPTIDE TYROSINE TYROSINE COMPOUNDS AS MODULATORS OF NEUROPEPTIDE Y RECEPTORS NPY4R, NPY5R, NPY1R NOD1 1513/4885POLQ 4258/4885S1PR1 1480/4885

“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.