SCHEMBL18358028

SCHEMBL18358028

CNC(=O)[C@]12CC1[C@@H](n1cnc3c(Cl)cc(I)nc31)C1OC(C)(C)O[C@@H]12

nearest known ligand 0.51

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ HRH2 P25021 1/20 0.51
▸ HTR5A P47898 1/20 0.51
▸ ADORA3 P0DMS8 15/20 0.51
▸ ADORA1 P30542 13/20 0.51
▸ ADORA2A P29274 7/20 0.48
▸ HSP90B1 P14625 1/20 0.48
▸ HTR2B P41595 5/20 0.47
▸ TMEM97 Q5BJF2 2/20 0.47
▸ HTR2C P28335 3/20 0.47
▸ TMIGD3 P0DMS9 3/20 0.47

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
SCHEMBL20122141 1.00 HRH2 (0.51) HRH2HTR5AADORA3ADORA1ADORA2A
SCHEMBL16774130 1.00 HRH2 (0.51) HRH2HTR5AADORA3ADORA1ADORA2A
SCHEMBL29573861 0.91 HRH2 (0.53) HRH2HTR5AADORA3ADORA1ADORA2A
SCHEMBL18353150 0.90 HRH2 (0.51) HRH2HTR5AADORA3ADORA1ADORA2A
SCHEMBL20122146 0.90 ADORA3 (0.51) HRH2HTR5AADORA3ADORA1ADORA2A
SCHEMBL16774131 0.90 ADORA3 (0.51) HRH2HTR5AADORA3ADORA1ADORA2A
SCHEMBL22757376 0.87 ADORA3 (0.56) HRH2HTR5AADORA3ADORA1ADORA2A
SCHEMBL20122139 0.86 HRH2 (0.67) HRH2HTR5AADORA3ADORA1ADORA2A
SCHEMBL16774081 0.86 HRH2 (0.67) HRH2HTR5AADORA3ADORA1ADORA2A
SCHEMBL29573817 0.84 HSP90B1 (0.52) HRH2HTR5AADORA3ADORA1ADORA2A

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-20170002007-A1 A3 ADENOSINE RECEPTOR AGONISTS THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES 2017-01-05 — — 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-20170002007-A1 A3 ADENOSINE RECEPTOR AGONISTS ADORA3, ADORA2B, ADORA1 HRH2 204/4885HTR5A 171/4885ADORA3 1/4885

“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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