SCHEMBL4110786

SCHEMBL4110786

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccc(F)cc4)nc(NC4CCC(N)CC4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 16/20 0.57
ADORA3 P0DMS8 5/20 0.53
CDK1 P06493 3/20 0.43
CCNE2 O96020 2/20 0.41
CCNE1 P24864 2/20 0.41
CDK2 P24941 2/20 0.41
CCNB2 O95067 1/20 0.41
CDK4 P11802 1/20 0.41
CCNB1 P14635 1/20 0.41
CCND1 P24385 1/20 0.41
CCNB3 Q8WWL7 1/20 0.41
CCNA2 P20248 1/20 0.41
CCNA1 P78396 1/20 0.41

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
SCHEMBL1402043 0.97 ADORA2A (0.60) ADORA2AADORA3CDK1CCNE2CCNE1
SCHEMBL4559022 0.92 ADORA2A (0.57) ADORA2AADORA3CCNE2CCNE1CDK2
Trifluoroacetic Acid SCHEMBL4110783 0.91 ADORA2A (0.63) ADORA2AADORA3CDK1CCNE2CCNE1
Trifluoroacetic Acid SCHEMBL1402000 0.88 ADORA2A (0.66) ADORA2AADORA3CDK1CCNE2CCNE1
SCHEMBL241222 0.88 ADORA2A (0.53) ADORA2AADORA3CCNE2CCNE1CDK2
SCHEMBL4481823 0.88 ADORA2A (0.55) ADORA2AADORA3
SCHEMBL242887 0.87 ADORA2A (0.53) ADORA2AADORA3
SCHEMBL4111499 0.87 ADORA2A (0.48) ADORA2AADORA3CCNE2CCNE1CDK2
SCHEMBL243159 0.87 ADORA2A (0.52) ADORA2AADORA3
SCHEMBL243669 0.86 ADORA2A (0.53) ADORA2AADORA3

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 554/4885CDK1 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.