SCHEMBL12805044

SCHEMBL12805044

O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC(C3CC3)C3CC3)nc(Cl)nc21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 20/20 1.00
▸ ADORA1 P30542 20/20 1.00
▸ ADORA2A P29274 13/20 0.73
▸ HTR2C P28335 3/20 0.73
▸ HTR2B P41595 3/20 0.73
▸ TMIGD3 P0DMS9 1/20 0.73
▸ ADRA2A P08913 1/20 0.68
▸ TSPO P30536 1/20 0.68
▸ OPRM1 P35372 1/20 0.68
▸ OPRD1 P41143 1/20 0.68
▸ OPRK1 P41145 1/20 0.68
▸ TMEM97 Q5BJF2 1/20 0.68
▸ SIGMAR1 Q99720 1/20 0.68

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
SCHEMBL29573308 0.88 ADORA3 (0.78) ADORA3ADORA1ADORA2AHTR2CHTR2B
SCHEMBL12805694 0.85 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2CHTR2B
SCHEMBL12805464 0.85 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2CHTR2B
SCHEMBL29359403 0.85 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2CHTR2B
SCHEMBL12805033 0.85 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2CHTR2B
SCHEMBL24838609 0.85 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2CHTR2B
SCHEMBL12805062 0.84 ADORA3 (1.00) ADORA3ADORA1ADORA2AHTR2CHTR2B
SCHEMBL29573571 0.82 ADORA3 (0.88) ADORA3ADORA1ADORA2AHTR2CHTR2B
SCHEMBL12805166 0.82 ADORA1 (1.00) ADORA3ADORA1ADORA2AHTR2CHTR2B
SCHEMBL12804971 0.82 ADORA1 (1.00) ADORA3ADORA1ADORA2AHTR2CHTR2B

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-9181253-B2 Adenosine receptor agonists, partial agonists, and antagonists THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2015-11-10 — — US disclosed
US-20120252823-A1 ADENOSINE RECEPTOR AGONISTS, PARTIAL AGONISTS, AND ANTAGONISTS SERVICES (US) 2012-10-04 — — 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-20120252823-A1 ADENOSINE RECEPTOR AGONISTS, PARTIAL AGONISTS, AND ANTAGONISTS ADORA1, ADORA3, ADORA2A ADORA3 2/4885ADORA1 1/4885ADORA2A 3/4885

“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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