Sugi Predict

Sugi Predict / Compounds / SCHEMBL4183596

SCHEMBL4183596

SCHEMBL4183596

CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2ccccc2NC(=O)CCC(=O)O)c1=O

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 4/20 0.40
▸ ADORA2B P29275 4/20 0.40
▸ ADORA2A P29274 3/20 0.40
▸ TP53 P04637 1/20 0.37
▸ MEN1 O00255 1/20 0.37
▸ ALDH1A1 P00352 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
▸ SMN1; SMN2 Q16637 4/20 0.36
▸ ADORA1 P30542 2/20 0.35
▸ L3MBTL1 Q9Y468 1/20 0.35
▸ LMNA P02545 3/20 0.34
▸ ADORA3 P0DMS8 2/20 0.34
▸ HTT P42858 2/20 0.34
▸ NPSR1 Q6W5P4 1/20 0.34
▸ JAK2 O60674 1/20 0.34

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
SCHEMBL4179743 0.91 TSHR (0.43) TSHRADORA2BADORA2ATP53MEN1
SCHEMBL4183577 0.91 TSHR (0.39) TSHRADORA2BADORA2ATP53MEN1
SCHEMBL4171960 0.90 ADORA2B (0.40) TSHRADORA2BADORA2ATP53SMN1; SMN2
SCHEMBL4167578 0.89 MAPT (0.40) TSHRADORA2BADORA2ATP53ALDH1A1
SCHEMBL1334307 0.86 ADORA2B (0.47) TSHRADORA2BADORA2ASMN1; SMN2ADORA1
SCHEMBL4184661 0.86 CHRNB2 (0.36) TSHRADORA2BADORA2ATHRBADORA1
SCHEMBL4167640 0.86 ADORA2B (0.43) TSHRADORA2BADORA2ASMN1; SMN2ADORA1
SCHEMBL4186015 0.86 CHRNB2 (0.36) TSHRADORA2BADORA2AL3MBTL1
SCHEMBL4165160 0.86 TSHR (0.35) TSHRADORA2BADORA2ATP53MEN1
Hydrochloric Acid SCHEMBL4174151 0.85 ADORA2B (0.42) TSHRADORA2BADORA2ASMN1; SMN2ADORA1

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 TSHR 1275/4885ADORA2B 9/4885ADORA2A 7/4885
US-20090068101-A9 A1 Adenosine Receptor Antagonists ADORA1, ADORA3, ADORA2A TSHR 197/4885ADORA2B 4/4885ADORA2A 3/4885

“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.