SCHEMBL1064717

SCHEMBL1064717

CNc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)[C@@H](O)[C@H]3O)c2n1

nearest known ligand 0.59

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
TYMP P19971 14/20 0.59
ADORA1 P30542 2/20 0.45
NT5E P21589 1/20 0.45
ADORA3 P0DMS8 1/20 0.42

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
SCHEMBL14665048 1.00 TYMP (0.59) TYMPADORA1NT5EADORA3
SCHEMBL30002219 0.91 TYMP (0.56) TYMPADORA1
SCHEMBL1081208 0.89 TYMP (0.47) TYMPADORA1NT5EADORA3
SCHEMBL14665042 0.85 ADORA2A (0.53) ADORA1ADORA3
SCHEMBL14665046 0.85 ADORA2A (0.53) ADORA1ADORA3
SCHEMBL1066408 0.85 ADORA2A (0.53) ADORA1ADORA3
SCHEMBL29657013 0.82 TYMP (0.46) TYMPADORA1NT5E
SCHEMBL9218371 0.81 TYMP (0.44) TYMPADORA1ADORA3
SCHEMBL9239003 0.80 TYMP (0.49) TYMPADORA1ADORA3
SCHEMBL26781527 0.80 TYMP (0.44) TYMPADORA1NT5EADORA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8362203-B2 Non-natural peptides as models for the development of antibiotics WAYNE STATE UNIVERSITY (US) 2013-01-29 US disclosed
US-20110021748-A1 Non-Natural Peptides as Models for the Development of Antibiotics WAYNE STATE UNIVERSITY (US) 2011-01-27 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-20110021748-A1 Non-Natural Peptides as Models for the Development of Antibiotics MRPL21, SPOUT1, EMG1 TYMP 3493/4885ADORA1 3010/4885NT5E 3034/4885

“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.