SCHEMBL4127533

SCHEMBL4127533

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCc4ccc(-c5ccccc5C#N)cc4)nc(NC4CCC(N)CC4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCNE1 P24864 19/20 0.50
CDK2 P24941 19/20 0.50
CDK1 P06493 11/20 0.50
CCNE2 O96020 10/20 0.47
CCNA2 P20248 9/20 0.47
CCNA1 P78396 9/20 0.47
CCNB2 O95067 1/20 0.44
CDK4 P11802 1/20 0.44
CCNB1 P14635 1/20 0.44
CCND1 P24385 1/20 0.44
FLT3 P36888 1/20 0.44
CCNB3 Q8WWL7 1/20 0.44
CCNT1 O60563 1/20 0.43
CDK7 P50613 1/20 0.43
CDK9 P50750 1/20 0.43
CCNH P51946 1/20 0.43
MNAT1 P51948 1/20 0.43
CDK5 Q00535 1/20 0.43
CDK5R1 Q15078 1/20 0.43
ADORA2A P29274 1/20 0.42

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 SCHEMBL4127531 0.91 CCNE1 (0.52) CCNE1CDK2CDK1CCNE2CCNA2
SCHEMBL1412172 0.88 NT5E (0.42) ADORA2A
SCHEMBL4131726 0.88 CCNE1 (0.45) CCNE1CDK2CDK1CCNE2CCNA2
SCHEMBL4125022 0.85 ADORA2A (0.47) CCNE1CDK2CDK1CCNE2CCNA2
SCHEMBL1402108 0.84 ADORA2A (0.48) CCNE1CDK2CDK1CCNE2CCNA2
SCHEMBL238900 0.83 CDK2 (0.37) CCNE1CDK2CDK1CCNE2CCNA2
SCHEMBL1402043 0.83 ADORA2A (0.60) CCNE1CDK2CDK1CCNE2CCNA2
SCHEMBL1402060 0.82 ADORA2A (0.44) CCNE1CDK2CDK1CCNE2CCNA2
SCHEMBL4109966 0.81 ADORA2A (0.46) CCNE1CDK2CDK1CCNE2CCNA2
SCHEMBL4123531 0.81 CCNE1 (0.36) CCNE1CDK2CDK1CCNE2CCNA2

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 886/4885CDK1 493/4885

“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.