SCHEMBL4125022

SCHEMBL4125022

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCc4ccc(-c5ccccc5C#N)cc4)nc(NCCc4c[nH]cn4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O

nearest known ligand 0.47

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 16/20 0.47
ADORA3 P0DMS8 8/20 0.47
CCNE1 P24864 3/20 0.36
CDK2 P24941 3/20 0.36
CCNE2 O96020 1/20 0.36
CCNA2 P20248 1/20 0.36
CCNA1 P78396 1/20 0.36
ADORA1 P30542 1/20 0.34
CDK1 P06493 2/20 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
Trifluoroacetic Acid SCHEMBL4125020 0.92 ADORA2A (0.54) ADORA2AADORA3CCNE1CDK2CCNE2
SCHEMBL1412172 0.86 NT5E (0.42) ADORA2AADORA3ADORA1
SCHEMBL4127533 0.85 CCNE1 (0.50) ADORA2ACCNE1CDK2CCNE2CCNA2
SCHEMBL1402061 0.85 ADORA2A (0.51) ADORA2AADORA3ADORA1
SCHEMBL1402039 0.83 ADORA2A (0.50) ADORA2AADORA3ADORA1
SCHEMBL4110298 0.83 ADORA2A (0.51) ADORA2AADORA3
SCHEMBL4124284 0.83 ADORA2A (0.48) ADORA2AADORA3ADORA1
SCHEMBL4131726 0.82 CCNE1 (0.45) ADORA2AADORA3CCNE1CDK2CCNE2
SCHEMBL4117867 0.82 ADORA2A (0.63) ADORA2AADORA3ADORA1
SCHEMBL4125024 0.81 ADORA2A (0.40) ADORA2AADORA3CCNE1CDK2ADORA1

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 554/4885CCNE1 267/4885

“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.