SCHEMBL6708382

SCHEMBL6708382

CCC(=O)NOC[C@H]1O[C@@H](n2cnc3c(N)nc(Nc4ccc(CCC(=O)O)cc4)nc32)C(O)C1O

nearest known ligand 0.63

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 9/20 0.63
▸ ADORA2B P29275 4/20 0.63
▸ ADORA3 P0DMS8 4/20 0.57
▸ ADORA1 P30542 4/20 0.57
▸ KMT2A Q03164 3/20 0.57
▸ CYP1A2 P05177 2/20 0.57
▸ MEN1 O00255 2/20 0.57
▸ CYP2D6 P10635 2/20 0.57
▸ CYP2C19 P33261 2/20 0.57
▸ THPO P40225 1/20 0.57
▸ CYP2C9 P11712 1/20 0.57
▸ BLM P54132 1/20 0.57
▸ KDM4E B2RXH2 3/20 0.57
▸ ALOX15 P16050 2/20 0.57
▸ HSD17B10 Q99714 2/20 0.57
▸ TSHR P16473 1/20 0.57
▸ ALDH1A1 P00352 1/20 0.57
▸ PMP22 Q01453 1/20 0.56
▸ ATM Q13315 1/20 0.56

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
SCHEMBL6869326 0.91 ADORA2A (0.76) ADORA2AADORA2BADORA3ADORA1KMT2A
SCHEMBL25437252 0.84 ADORA2A (0.79) ADORA2AADORA2BADORA3ADORA1KMT2A
SCHEMBL6852905 0.82 ADORA2A (0.62) ADORA2AADORA2BADORA3ADORA1ALOX15
SCHEMBL9022416 0.79 ADORA2A (0.77) ADORA2AADORA2BADORA3ADORA1KMT2A
SCHEMBL9022429 0.79 ADORA2A (0.77) ADORA2AADORA2BADORA3ADORA1KMT2A
SCHEMBL1976908 0.78 ADORA2A (0.56) ADORA2AADORA2BADORA3ADORA1KMT2A
SCHEMBL7856570 0.78 ADORA2A (0.74) ADORA2AADORA2BKMT2ACYP1A2MEN1
SCHEMBL9021921 0.78 ADORA2A (0.74) ADORA2AADORA2BKMT2ACYP1A2MEN1
SCHEMBL9021901 0.78 ADORA2A (0.74) ADORA2AADORA2BKMT2ACYP1A2MEN1
SCHEMBL5490949 0.78 ADORA2A (0.73) ADORA2AADORA2BADORA3ADORA1KMT2A

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1441635-A2 STERILE, BREATHABLE PATCH FOR TREATING WOUND PAIN EpiCept Corporation (US) 2004-08-04 — — EP disclosed
US-20030082225-A1 Sterile, breathable patch for treating wound pain EPICEPT CORPORATION 2003-05-01 — — US disclosed
WO-2003034900-A2 STERILE, BREATHABLE PATCH FOR TREATING WOUND PAIN EPICEPT CORPORATION (US) 2003-05-01 — — WO disclosed
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