SCHEMBL4123531

SCHEMBL4123531

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCc4ccc(-c5ccccc5C#N)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCNC5)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CCNE1 P24864 5/20 0.36
CDK2 P24941 5/20 0.36
CCNE2 O96020 4/20 0.36
CCNA2 P20248 3/20 0.36
CCNA1 P78396 3/20 0.36
CDK1 P06493 5/20 0.34
CDK5 Q00535 3/20 0.34
ADORA2A P29274 6/20 0.33
ADORA3 P0DMS8 5/20 0.33
NT5E P21589 2/20 0.33
CSNK1E P49674 1/20 0.31
CLK1 P49759 1/20 0.31
CLK2 P49760 1/20 0.31
CDK7 P50613 1/20 0.31
DYRK1A Q13627 1/20 0.31
CLK4 Q9HAZ1 1/20 0.31
CTSL P07711 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
Trifluoroacetic Acid SCHEMBL4123529 0.92 ADORA2A (0.38) CCNE1CDK2CCNE2CCNA2CCNA1
SCHEMBL4131726 0.90 CCNE1 (0.45) CCNE1CDK2CCNE2CCNA2CCNA1
SCHEMBL238900 0.88 CDK2 (0.37) CCNE1CDK2CCNE2CCNA2CCNA1
SCHEMBL4123169 0.87 ADORA2A (0.39) CDK1CDK5ADORA2AADORA3
SCHEMBL10156310 0.86 CCNE2 (0.43) CCNE1CDK2CCNE2CCNA2CCNA1
SCHEMBL10155775 0.86 CCNE2 (0.43) CCNE1CDK2CCNE2CCNA2CCNA1
SCHEMBL4125458 0.86 ADORA2A (0.35) CDK1CDK5ADORA2AADORA3
SCHEMBL1402065 0.86 ADORA2A (0.37) CDK1CDK5ADORA2AADORA3CSNK1E
SCHEMBL241435 0.85 ADORA2A (0.47) ADORA2AADORA3
SCHEMBL1402054 0.85 ADORA2A (0.42) CDK1CDK5ADORA2AADORA3

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 CCNE1 267/4885CDK2 886/4885CCNE2 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.