SCHEMBL4124595

SCHEMBL4124595

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

nearest known ligand 0.38

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 12/20 0.38
ADORA2A P29274 11/20 0.38
CCNE2 O96020 1/20 0.36
CCNA2 P20248 1/20 0.36
CCNE1 P24864 1/20 0.36
CDK2 P24941 1/20 0.36
CCNA1 P78396 1/20 0.36
TMIGD3 P0DMS9 3/20 0.34
ADORA1 P30542 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33

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
SCHEMBL241328 0.93 ADORA3 (0.37) ADORA3ADORA2ATMIGD3ADORA1L3MBTL1
Trifluoroacetic Acid SCHEMBL4124585 0.91 ADORA2A (0.44) ADORA3ADORA2ACCNE2CCNA2CCNE1
SCHEMBL4119742 0.90 ADORA3 (0.35) ADORA3ADORA2ATMIGD3ADORA1
SCHEMBL4110157 0.87 ADORA3 (0.41) ADORA3ADORA2AADORA1
SCHEMBL1402020 0.84 ADORA2A (0.47) ADORA3ADORA2ACCNE2CCNA2CCNE1
Trifluoroacetic Acid SCHEMBL241327 0.83 ADORA2A (0.43) ADORA3ADORA2A
SCHEMBL4113502 0.83 ADORA2A (0.42) ADORA3ADORA2A
SCHEMBL4111351 0.83 ADORA2A (0.38) ADORA3ADORA2ACCNE2CCNA2CCNE1
SCHEMBL4112818 0.83 ADORA2A (0.45) ADORA3ADORA2ACCNE2CCNA2CCNE1
SCHEMBL1402142 0.83 ADORA2A (0.40) ADORA3ADORA2ACCNE2CCNA2CCNE1

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 554/4885ADORA2A 2082/4885CCNE2 444/4885

“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.