SCHEMBL4124619

SCHEMBL4124619

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCCc4ccccc4-c4ccccc4)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.55

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 18/20 0.55
ADORA3 P0DMS8 8/20 0.55
ADORA1 P30542 1/20 0.49
PGK1 P00558 1/20 0.37
PGK2 P07205 1/20 0.37

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
SCHEMBL12003200 0.90 ADORA2A (0.62) ADORA2AADORA3ADORA1
SCHEMBL1402027 0.89 ADORA2A (0.55) ADORA2AADORA3ADORA1
SCHEMBL4132939 0.86 ADORA2A (0.65) ADORA2AADORA3ADORA1
SCHEMBL4118399 0.85 ADORA2A (0.62) ADORA2AADORA3ADORA1
Trifluoroacetic Acid SCHEMBL4124615 0.84 ADORA2A (0.73) ADORA2AADORA3ADORA1
SCHEMBL4119605 0.84 ADORA2A (0.50) ADORA2AADORA3ADORA1
SCHEMBL4124323 0.83 ADORA2A (0.58) ADORA2AADORA3ADORA1
SCHEMBL1401982 0.82 ADORA2A (0.69) ADORA2AADORA3ADORA1
SCHEMBL4118708 0.80 ADORA2A (0.64) ADORA2AADORA3ADORA1PGK1PGK2
SCHEMBL1402077 0.78 ADORA2A (0.70) ADORA2AADORA3ADORA1

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-20090099214-A1 Organic Compounds NOVARTIS AG 2009-04-16 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-20090099214-A1 Organic Compounds CYP3A43, OXER1, OPRM1 ADORA2A 2082/4885ADORA3 554/4885ADORA1 784/4885

“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.