Sugi Predict

Sugi Predict / Compounds / SCHEMBL4183604

SCHEMBL4183604

SCHEMBL4183604

CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCN(CC)CCO)n(CCc2ccccc2NC(=O)CCC(=O)O)c1=O

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ ADORA1 P30542 3/20 0.43
▸ TSHR P16473 4/20 0.42
▸ ADORA2B P29275 3/20 0.40
▸ ADORA2A P29274 2/20 0.40
▸ LMNA P02545 2/20 0.38
▸ HTT P42858 2/20 0.38
▸ NPSR1 Q6W5P4 1/20 0.38
▸ TP53 P04637 1/20 0.38
▸ ALDH1A1 P00352 2/20 0.37
▸ MEN1 O00255 1/20 0.37
▸ GAA P10253 1/20 0.37
▸ THRB P10828 1/20 0.37
▸ RECQL P46063 1/20 0.37
▸ KMT2A Q03164 1/20 0.37
▸ L3MBTL1 Q9Y468 1/20 0.37
▸ SMN1; SMN2 Q16637 2/20 0.36
▸ JAK2 O60674 1/20 0.36
▸ ADORA3 P0DMS8 2/20 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
SCHEMBL4183579 0.91 ADORA1 (0.43) ADORA1TSHRADORA2BADORA2ALMNA
SCHEMBL4171967 0.90 ADORA1 (0.49) ADORA1TSHRADORA2BADORA2ALMNA
SCHEMBL4167581 0.89 ADORA1 (0.44) ADORA1TSHRADORA2BADORA2ALMNA
SCHEMBL4179743 0.86 TSHR (0.43) ADORA1TSHRADORA2BADORA2ALMNA
SCHEMBL1334308 0.85 ADORA1 (0.57) ADORA1TSHRADORA2BADORA2ALMNA
SCHEMBL4167641 0.85 ADORA1 (0.52) ADORA1TSHRADORA2BADORA2ALMNA
Hydrochloric Acid SCHEMBL4174153 0.84 ADORA1 (0.51) ADORA1TSHRADORA2BADORA2ALMNA
SCHEMBL1334830 0.84 TSHR (0.36) ADORA1TSHRADORA2BADORA2ALMNA
SCHEMBL4182652 0.83 ADORA1 (0.45) ADORA1TSHRADORA2BADORA2ALMNA
SCHEMBL4182653 0.83 ADORA1 (0.46) ADORA1TSHRADORA2BADORA2ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090068101-A9 A1 Adenosine Receptor Antagonists ENDACEA, INC. (US) 2009-03-12 — — US disclosed
US-20070274910-A1 e.g. 3-[2-(2-Aminophenyl)ethyl]-8-benzyl-7-(2-methylamino)ethyl-1-propylxanthine; A1-adenosine receptor antagonist; antiallergen, antiinflammatory agent; AIDS and immune deficiency disorders, asthma; good water solubility ENDACEA, INC. (US) 2007-11-29 — — US disclosed
EP-1636230-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS Endacea, Inc. (US) 2006-03-22 — — EP disclosed
WO-2004110379-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA, INC. (US) 2004-12-23 — — 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-20070274910-A1 e.g. 3-[2-(2-Aminophenyl)ethyl]-8-benzyl-7-(2-methylamino)ethyl-1-propylxanthine; A1-adenosine receptor antagonist; antiallergen, antiinflammatory agent; AIDS and immune deficiency disorders, asthma; good water solubility HRH3, HRH1, HRH2 ADORA1 4/4885TSHR 1275/4885ADORA2B 9/4885
US-20090068101-A9 A1 Adenosine Receptor Antagonists ADORA1, ADORA3, ADORA2A ADORA1 1/4885TSHR 197/4885ADORA2B 4/4885

“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.