SCHEMBL4172607

SCHEMBL4172607

CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2ccc(NC(=O)C(CC(=O)O)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)c1=O

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.34
ADORA2B P29275 2/20 0.34
ADORA2A P29274 1/20 0.34
CASP1 P29466 2/20 0.33
SMN1; SMN2 Q16637 3/20 0.33
TP53 P04637 2/20 0.33
LMNA P02545 1/20 0.32
ITGB3 P05106 1/20 0.32
ITGA2B P08514 1/20 0.32
ALDH1A1 P00352 1/20 0.32
KMT2A Q03164 1/20 0.32
TSHR P16473 1/20 0.32
RXFP1 Q9HBX9 1/20 0.32
FAP Q12884 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
SCHEMBL4172399 0.95 ADORA2A (0.34) MAPTADORA2BADORA2ACASP1SMN1; SMN2
SCHEMBL4173940 0.94 MAPT (0.36) MAPTADORA2BADORA2ACASP1SMN1; SMN2
SCHEMBL4165128 0.93 CHRNB2 (0.36) MAPTADORA2BADORA2ACASP1SMN1; SMN2
SCHEMBL4169360 0.93 ADORA2B (0.35) MAPTADORA2BADORA2ACASP1SMN1; SMN2
SCHEMBL4172006 0.92 TSHR (0.34) ADORA2BADORA2ACASP1SMN1; SMN2LMNA
SCHEMBL4180241 0.92 CHRNB2 (0.36) MAPTADORA2BADORA2ACASP1SMN1; SMN2
SCHEMBL4182480 0.90 ADORA2A (0.35) MAPTADORA2BADORA2ASMN1; SMN2TP53
SCHEMBL4186574 0.88 ADORA2A (0.35) MAPTADORA2BADORA2ASMN1; SMN2TP53
SCHEMBL4189331 0.88 ADORA2A (0.35) MAPTADORA2BADORA2ACASP1SMN1; SMN2
SCHEMBL4172631 0.87 ADORA2A (0.35) MAPTADORA2BADORA2ACASP1SMN1; SMN2

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 2 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

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 MAPT 4646/4885ADORA2B 9/4885ADORA2A 7/4885
US-20090068101-A9 A1 Adenosine Receptor Antagonists ADORA1, ADORA3, ADORA2A MAPT 4543/4885ADORA2B 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.