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SCHEMBL25566686

SCHEMBL25566686

CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(I)nc31)C(O)C2O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 17/20 1.00
▸ TMIGD3 P0DMS9 4/20 1.00
▸ ADORA1 P30542 11/20 0.77
▸ ADORA2A P29274 3/20 0.77
▸ HTR2B P41595 2/20 0.77
▸ TMEM97 Q5BJF2 2/20 0.77

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
SCHEMBL16774492 1.00 ADORA3 (1.00) ADORA3TMIGD3ADORA1ADORA2AHTR2B
SCHEMBL20122156 1.00 ADORA3 (1.00) ADORA3TMIGD3ADORA1ADORA2AHTR2B
SCHEMBL16774444 1.00 ADORA3 (1.00) ADORA3TMIGD3ADORA1ADORA2AHTR2B
SCHEMBL18352476 0.91 ADORA3 (0.83) ADORA3TMIGD3ADORA1ADORA2AHTR2B
SCHEMBL25566677 0.89 ADORA3 (1.00) ADORA3TMIGD3ADORA1
SCHEMBL3740327 0.87 ADORA3 (1.00) ADORA3TMIGD3ADORA1ADORA2AHTR2B
SCHEMBL16774389 0.85 ADORA3 (1.00) ADORA3TMIGD3ADORA1ADORA2AHTR2B
SCHEMBL16774370 0.85 ADORA3 (1.00) ADORA3TMIGD3ADORA1ADORA2A
SCHEMBL16774258 0.85 ADORA3 (1.00) ADORA3TMIGD3ADORA1ADORA2A
SCHEMBL16774261 0.80 ADORA3 (0.83) ADORA3TMIGD3ADORA1ADORA2AHTR2B

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
WO-2023091791-A1 METHODS OF TREATING NEUROLOGICAL AND CARDIOVASCULAR CONDITIONS ASTROCYTE PHARMACEUTICALS, INC. (US) 2023-05-25 — — WO disclosed
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