SCHEMBL6553680

SCHEMBL6553680

O=C(O)c1ccc(-c2nc3c(=O)n(CC4CCCCC4)c(=O)n(CC4CCCCC4)c3[nH]2)nc1

nearest known ligand 0.48

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MTOR P42345 12/20 0.48
PIK3CA P42336 2/20 0.48
ADORA3 P0DMS8 2/20 0.42
ADORA2A P29274 1/20 0.42
ADORA2B P29275 1/20 0.42
ADORA1 P30542 1/20 0.42
KDM4C Q9H3R0 1/20 0.37
KDM6B O15054 1/20 0.36
KDM4A O75164 1/20 0.36
KDM4D Q6B0I6 1/20 0.36
KDM3B Q7LBC6 1/20 0.36
HIF1AN Q9NWT6 1/20 0.36
KDM2A Q9Y2K7 1/20 0.36
CNR2 P34972 2/20 0.36
CNR1 P21554 1/20 0.36
P4HA1 P13674 1/20 0.36
P4HTM Q9NXG6 1/20 0.36
GSK3A P49840 1/20 0.35
DPP4 P27487 1/20 0.35

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
Ethylene SCHEMBL6742145 0.98 MTOR (0.47) MTORPIK3CAADORA3ADORA2AADORA2B
SCHEMBL6574184 0.86 ADORA2B (0.53) MTORPIK3CAADORA3ADORA2AADORA2B
SCHEMBL8102625 0.81 ADORA2B (0.46) MTORPIK3CAADORA3ADORA2AADORA2B
SCHEMBL8102407 0.78 ADORA2B (0.43) MTORPIK3CAADORA3ADORA2AADORA2B
SCHEMBL5860152 0.75 ADORA1 (0.50) MTORPIK3CAADORA3ADORA2AADORA2B
SCHEMBL6135837 0.74 ADORA1 (0.46) MTORPIK3CAADORA3ADORA2AADORA2B
SCHEMBL5616732 0.74 ADORA2B (0.74) MTORPIK3CAADORA3ADORA2AADORA2B
SCHEMBL6555070 0.74 ADORA2B (0.74) MTORPIK3CAADORA3ADORA2AADORA2B
SCHEMBL6555076 0.74 ADORA2B (0.74) MTORPIK3CAADORA3ADORA2AADORA2B
SCHEMBL5616731 0.74 ADORA2B (0.74) MTORPIK3CAADORA3ADORA2AADORA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2004523559-A 2004-08-05 JP claimed
EP-1372661-A2 METHODS OF TREATING IRRITABLE BOWEL SYNDROME AND FUNCTIONAL DYSPEPSIA SmithKline Beecham Corporation (US) 2004-01-02 EP claimed
WO-2002067942-A2 METHODS OF TREATING IRRITABLE BOWEL SYNDROME AND FUNCTIONAL DYSPEPSIA SMITHKLINE BEECHAM CORPORATION (US) 2002-09-06 WO claimed
US-6770267-B2 Methods of treating periodontal disease SMITHKLINE BEECHAM CORPORATION 2004-08-03 US disclosed
US-20040034020-A1 Methods of treating periodontal disease DALUGE SUSAN MARY (US) 2004-02-19 US disclosed
EP-1104422-B1 PHENYL XANTHINE DERIVATIVES GLAXO GROUP LTD (GB) 2004-02-18 EP disclosed
EP-1372661-A2 METHODS OF TREATING IRRITABLE BOWEL SYNDROME AND FUNCTIONAL DYSPEPSIA SmithKline Beecham Corporation (US) 2004-01-02 EP disclosed
US-6608069-B1 Treating AIDS-related diarrhea or infectious diarrhea, tissue damage or dermatitis associated with leukocyte infiltration into tissue, asthma, inflammatory bowel condition, eczema, or psoriasis SMITHKLINE BEECHAM CORPORATION 2003-08-19 US disclosed
US-20030032804-A1 Methods of treating periodontal disease SMITHKLINE BEECHAM CORPORATION 2003-02-13 US disclosed
WO-2002067942-A2 METHODS OF TREATING IRRITABLE BOWEL SYNDROME AND FUNCTIONAL DYSPEPSIA SMITHKLINE BEECHAM CORPORATION (US) 2002-09-06 WO disclosed
EP-1104422-A1 PHENYL XANTHINE DERIVATIVES GLAXO GROUP LIMITED (GB) 2001-06-06 EP disclosed
WO-2000009507-A1 PHENYL YANTHINE DERIVATIVES GLAXO GROUP LIMITED (GB) 2000-02-24 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 (2 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-20040034020-A1 Methods of treating periodontal disease MMP8, LPO, PTGES3 MTOR 4770/4885PIK3CA 4246/4885ADORA3 730/4885
US-20030032804-A1 Methods of treating periodontal disease HPGDS, SELP, ALPI MTOR 2003/4885PIK3CA 2494/4885ADORA3 656/4885

“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.