Sugi Predict

Sugi Predict / Compounds / SCHEMBL4189331

SCHEMBL4189331

SCHEMBL4189331

CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2cccc(NC(=O)C(CC(=O)O)NC(=O)CCCCCS)c2)c1=O

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 1/20 0.35
▸ ADORA2B P29275 1/20 0.35
▸ TSHR P16473 1/20 0.34
▸ MAPT P10636 4/20 0.33
▸ TP53 P04637 2/20 0.33
▸ SMN1; SMN2 Q16637 2/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ SIRT2 Q8IXJ6 2/20 0.32
▸ SIRT1 Q96EB6 2/20 0.32
▸ SIRT3 Q9NTG7 2/20 0.32
▸ THRB P10828 1/20 0.32
▸ MMP2 P08253 2/20 0.32
▸ MMP3 P08254 1/20 0.32
▸ MMP10 P09238 1/20 0.32
▸ MMP9 P14780 1/20 0.32
▸ MMP8 P22894 1/20 0.32
▸ MMP12 P39900 1/20 0.32
▸ MMP13 P45452 1/20 0.32
▸ MMP14 P50281 1/20 0.32

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
SCHEMBL4169360 0.95 ADORA2B (0.35) ADORA2AADORA2BTSHRMAPTTP53
SCHEMBL4186574 0.94 ADORA2A (0.35) ADORA2AADORA2BTSHRMAPTTP53
SCHEMBL4179311 0.94 ADORA2A (0.36) ADORA2AADORA2BTSHRMAPTTP53
SCHEMBL4172631 0.94 ADORA2A (0.35) ADORA2AADORA2BTSHRMAPTTP53
SCHEMBL4172399 0.93 ADORA2A (0.34) ADORA2AADORA2BTSHRMAPTTP53
SCHEMBL4165160 0.92 TSHR (0.35) ADORA2AADORA2BTSHRTP53ALDH1A1
SCHEMBL4165128 0.89 CHRNB2 (0.36) ADORA2AADORA2BTSHRMAPTTP53
SCHEMBL4180241 0.89 CHRNB2 (0.36) ADORA2AADORA2BTSHRMAPTTP53
SCHEMBL4173736 0.89 ADORA2B (0.37) ADORA2AADORA2BTSHRMAPTTP53
SCHEMBL4186030 0.88 ADORA2A (0.36) ADORA2AADORA2BTSHRMAPTTP53

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

“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.