SCHEMBL22359829

SCHEMBL22359829

CNC(=O)C12CC1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 12/20 1.00
▸ TMIGD3 P0DMS9 10/20 1.00
▸ ADORA1 P30542 2/20 0.83

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
SCHEMBL16774254 1.00 ADORA3 (1.00) ADORA3TMIGD3ADORA1
SCHEMBL16774149 0.93 ADORA3 (1.00) ADORA3TMIGD3ADORA1
SCHEMBL16774191 0.91 ADORA3 (1.00) ADORA3TMIGD3
SCHEMBL24615097 0.87 TMIGD3 (1.00) ADORA3TMIGD3
SCHEMBL21779335 0.87 TMIGD3 (1.00) ADORA3TMIGD3
SCHEMBL16774186 0.87 TMIGD3 (1.00) ADORA3TMIGD3
SCHEMBL22359917 0.87 ADORA3 (0.77) ADORA3TMIGD3ADORA1
SCHEMBL16774325 0.87 ADORA3 (0.77) ADORA3TMIGD3ADORA1
SCHEMBL20122115 0.86 TMIGD3 (1.00) ADORA3TMIGD3
SCHEMBL16774176 0.86 TMIGD3 (1.00) ADORA3TMIGD3

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-20220117985-A1 TREATMENT OF CHRONIC HEADACHES UNIVERSITY OF MARYLAND, BALTIMORE 2022-04-21 — — US disclosed
WO-2020168274-A1 TREATMENT OF CHRONIC HEADACHES SAINT LOUIS UNIVERSITY (US) 2020-08-20 — — WO 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-20220117985-A1 TREATMENT OF CHRONIC HEADACHES ADORA3, ADORA2B, ADORA2A ADORA3 1/4885TMIGD3 1321/4885ADORA1 10/4885

“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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