Sugi Predict

Sugi Predict / Compounds / SCHEMBL4182204

SCHEMBL4182204

SCHEMBL4182204

CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCN(CC)CCO)n(CCc2cccc(NC(=O)CCCCCN)c2)c1=O

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ADORA1 P30542 2/20 0.43
▸ TSHR P16473 3/20 0.39
▸ ALDH1A1 P00352 1/20 0.38
▸ KMT2A Q03164 1/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ MAPT P10636 3/20 0.37
▸ ADORA2B P29275 4/20 0.37
▸ TLR7 Q9NYK1 2/20 0.37
▸ ADORA2A P29274 1/20 0.37
▸ POLB P06746 1/20 0.37
▸ TP53 P04637 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.35
▸ RXFP1 Q9HBX9 1/20 0.35
▸ LMNA P02545 1/20 0.35
▸ HTT P42858 1/20 0.35
▸ NPSR1 Q6W5P4 1/20 0.35
▸ HDAC3 O15379 1/20 0.35
▸ HDAC1 Q13547 1/20 0.35
▸ HDAC6 Q9UBN7 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
SCHEMBL4165169 0.93 ADORA1 (0.48) ADORA1TSHRALDH1A1KMT2ASMN1; SMN2
SCHEMBL1333414 0.93 ADORA1 (0.48) ADORA1TSHRALDH1A1KMT2ASMN1; SMN2
SCHEMBL4167581 0.91 ADORA1 (0.44) ADORA1TSHRALDH1A1KMT2ASMN1; SMN2
SCHEMBL4183579 0.89 ADORA1 (0.43) ADORA1TSHRALDH1A1KMT2ASMN1; SMN2
SCHEMBL4182286 0.87 MAPT (0.40) ADORA1TSHRALDH1A1KMT2ASMN1; SMN2
SCHEMBL4171967 0.84 ADORA1 (0.49) ADORA1TSHRALDH1A1KMT2ASMN1; SMN2
SCHEMBL4182201 0.84 MAPT (0.38) ADORA1TSHRALDH1A1KMT2ASMN1; SMN2
SCHEMBL1333496 0.84 ADORA1 (0.56) ADORA1TSHRALDH1A1SMN1; SMN2ADORA2B
SCHEMBL4327693 0.84 ADORA1 (0.44) ADORA1TSHRALDH1A1KMT2ASMN1; SMN2
Hydrochloric Acid SCHEMBL4170259 0.83 ADORA1 (0.55) ADORA1TSHRALDH1A1SMN1; SMN2ADORA2B

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 1275/4885ALDH1A1 1205/4885
US-20090068101-A9 A1 Adenosine Receptor Antagonists ADORA1, ADORA3, ADORA2A ADORA1 1/4885TSHR 197/4885ALDH1A1 440/4885

“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.