SCHEMBL4119749

SCHEMBL4119749

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCCc4ccc(S(N)(=O)=O)cc4)nc(N4CC[C@@H](NC(=O)NC5CCNC5)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.34

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 6/20 0.34
CA12 O43570 6/20 0.32
CA1 P00915 6/20 0.32
CA2 P00918 6/20 0.32
CA4 P22748 6/20 0.32
CA7 P43166 6/20 0.32
CA9 Q16790 6/20 0.32
TRPV1 Q8NER1 2/20 0.32
TMIGD3 P0DMS9 2/20 0.32
ADORA2A P29274 2/20 0.32
DNMT1 P26358 1/20 0.31
DNMT3B Q9UBC3 1/20 0.31
ADORA1 P30542 2/20 0.31
ADORA2B P29275 1/20 0.30

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
SCHEMBL4124600 0.89 CCNE2 (0.37) ADORA3CA1CA2CA9TMIGD3
SCHEMBL2091171 0.89 ADORA2A (0.31) ADORA2A
SCHEMBL1402086 0.89 ADORA2A (0.31) ADORA2A
SCHEMBL241329 0.87 ADORA3 (0.36) ADORA3CA12CA1CA2CA4
SCHEMBL1402056 0.87 ADORA2A (0.38) ADORA3ADORA2A
SCHEMBL4123170 0.86 ADORA2A (0.33) ADORA3TMIGD3ADORA2ADNMT1DNMT3B
Trifluoroacetic Acid SCHEMBL4119735 0.86 ADORA2A (0.41) ADORA3ADORA2ADNMT1DNMT3B
SCHEMBL1402089 0.85 ADORA2A (0.36) ADORA3TMIGD3ADORA2AADORA1
SCHEMBL241436 0.85 ADORA2A (0.41) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL1402138 0.84 CDK1 (0.33) ADORA3ADORA2A

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 ADORA3 554/4885CA12 2375/4885CA1 3545/4885

“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.