SCHEMBL4875285

SCHEMBL4875285

CN(C(=O)O)[C@@H]1CCN(c2nc(N)nc3c2[S+]([O-])CCc2ccccc2-3)C1C(C)(C)C

nearest known ligand 0.37

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 7/20 0.37
HRH2 P25021 1/20 0.37
HRH1 P35367 1/20 0.37
HRH3 Q9Y5N1 1/20 0.37
ADORA2A P29274 1/20 0.32
ADORA1 P30542 1/20 0.32
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31

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
SCHEMBL4875269 0.75 PDE10A (0.46) HRH4HRH2HRH1HRH3ADORA2A
SCHEMBL603433 0.69 HRH4 (0.67) HRH4HRH2HRH1HRH3
SCHEMBL4872472 0.67 KDM4E (0.44) HRH4HRH2HRH1HRH3ADORA2A
SCHEMBL2236558 0.63 PDK2 (0.41) KDM4E
SCHEMBL15727046 0.63 HRH4 (0.47) HRH4HRH2HRH1HRH3ADORA2A
SCHEMBL4876229 0.60 HRH4 (0.57) HRH4HRH2HRH1HRH3
SCHEMBL14084239 0.59 HRH4 (0.62) HRH4HRH2HRH1HRH3ADORA2A
SCHEMBL2165235 0.58 HRH4 (0.70) HRH4HRH2HRH1HRH3ADORA2A
SCHEMBL14084044 0.57 HRH4 (0.60) HRH4HRH2HRH1HRH3ADORA2A
SCHEMBL14084240 0.57 HRH4 (0.60) HRH4HRH2HRH1HRH3ADORA2A

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8735411-B2 Macrocyclic benzofused pyrimidine derivatives ABBVIE INC. (US) 2014-05-27 US disclosed
US-20080188452-A1 Macrocyclic Benzofused Pyrimidine Derivatives ABBVIE INC. 2008-08-07 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-20080188452-A1 Macrocyclic Benzofused Pyrimidine Derivatives DPYD, TYMS, UMPS HRH4 3013/4885HRH2 2549/4885HRH1 2660/4885

“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.