SCHEMBL10041781

SCHEMBL10041781

C[C@@H](Oc1ccc(-c2ccccc2[N+](=O)[O-])cc1)C1=NCCN1

nearest known ligand 0.72

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADRA2A P08913 18/20 0.72
▸ ADRA2B P18089 18/20 0.72
▸ ADRA2C P18825 18/20 0.72
▸ MAOA P21397 6/20 0.65
▸ MAOB P27338 6/20 0.65
▸ NISCH Q9Y2I1 3/20 0.60

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
SCHEMBL13431743 0.80 MAOA (0.67) ADRA2AADRA2BADRA2CMAOAMAOB
SCHEMBL17887853 0.76 ADRA2A (1.00) ADRA2AADRA2BADRA2CMAOAMAOB
SCHEMBL14645137 0.73 ADRA2A (1.00) ADRA2AADRA2BADRA2CMAOAMAOB
SCHEMBL29598740 0.73 ADRA2A (1.00) ADRA2AADRA2BADRA2CMAOAMAOB
Biphenyline SCHEMBL29519295 0.72 ADRA2A (1.00) ADRA2AADRA2BADRA2CMAOAMAOB
SCHEMBL4543645 0.70 ADRA2A (0.54) ADRA2AADRA2BADRA2CNISCH
SCHEMBL10013416 0.69 ALDH1A1 (0.50) —
SCHEMBL2961408 0.69 ALDH1A1 (0.65) —
SCHEMBL3335019 0.69 ALDH1A1 (0.69) —
SCHEMBL3360145 0.67 NISCH (0.50) ADRA2AADRA2BADRA2CMAOAMAOB

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-8101779-B2 Enantioselective synthesis of (+) and (–)-2-[1-(2,6-dichlorophenoxy)-ethyl]-1,3-diazacyclopent-2-ene UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION (US) 2012-01-24 — — US disclosed
US-20100087657-A1 ENANTIOSELECTIVE SYNTHESIS OF (+) AND (-)-2-[1-(2,6-DICHLOROPHENOXY)-ETHYL]-1,3-DIAZACYCLOPENT-2-3ENE UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION (US) 2010-04-08 — — 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-20100087657-A1 ENANTIOSELECTIVE SYNTHESIS OF (+) AND (-)-2-[1-(2,6-DICHLOROPHENOXY)-ETHYL]-1,3-DIAZACYCLOPENT-2-3ENE CYP2E1, CYP2D6, CYP2C9 ADRA2A 197/4885ADRA2B 286/4885ADRA2C 166/4885

“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.

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