SCHEMBL3728583

SCHEMBL3728583

CCNC(=O)C1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)OC)cc4)nc32)C(O)C1O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 9/20 0.86
ADORA3 P0DMS8 7/20 0.86
ADORA1 P30542 7/20 0.86
ADORA2B P29275 4/20 0.86
KDM4E B2RXH2 3/20 0.86
ALOX15 P16050 2/20 0.86
HSD17B10 Q99714 2/20 0.86
KMT2A Q03164 2/20 0.86
TSHR P16473 1/20 0.86
MEN1 O00255 1/20 0.86
ALDH1A1 P00352 1/20 0.86
CYP2D6 P10635 1/20 0.86
CYP2C19 P33261 1/20 0.86
PMP22 Q01453 1/20 0.84
ATM Q13315 1/20 0.84

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
SCHEMBL14586712 1.00 ADORA2A (0.86) ADORA2AADORA3ADORA1ADORA2BKDM4E
SCHEMBL10089214 0.92 ADORA2A (0.88) ADORA2AADORA3ADORA1ADORA2BKDM4E
Cgs-21680 SCHEMBL724684 0.92 ADORA2A (1.00) ADORA2AADORA3ADORA1ADORA2BKDM4E
Cgs-21680 SCHEMBL2318561 0.92 ADORA2A (1.00) ADORA2AADORA3ADORA1ADORA2BKDM4E
SCHEMBL8923545 0.92 ADORA2A (0.88) ADORA2AADORA3ADORA1ADORA2BKDM4E
Cgs-21680 SCHEMBL24178317 0.92 ADORA2A (1.00) ADORA2AADORA3ADORA1ADORA2BKDM4E
Cgs-21680 SCHEMBL19807521 0.92 ADORA2A (1.00) ADORA2AADORA3ADORA1ADORA2BKDM4E
Cgs-21680 SCHEMBL12648395 0.92 ADORA2A (1.00) ADORA2AADORA3ADORA1ADORA2BKDM4E
SCHEMBL20615307 0.92 ADORA2A (0.88) ADORA2AADORA3ADORA1ADORA2BKDM4E
Cgs-21680 SCHEMBL724685 0.92 ADORA2A (1.00) ADORA2AADORA3ADORA1ADORA2BKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8188063-B2 A2A receptor agonists for the central nervous system; antiinflammatory agents; 2,7-disubstituted-5-amino-pyrazolo[4,3-e]-[1,2,4]-triazolo[1,5-c]pyrimidines, mefloquine, 8-(3-chlorostyryl)caffeine, 3,7,8-trisubstituted-1-propargyl-xanthines; 2,5-disubstituted-7-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazines UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2012-05-29 US disclosed
US-20100166698-A1 NEW COMPOSITIONS AND METHODS FOR THE TREATMENT OF INFLAMMATION UNIVERSITY OF VIRGINIA PATENT FOUNDATION 2010-07-01 US disclosed
US-20070032450-A1 New compositions and methods for the treatment of inflammation UNIVERSITY OF VIRGINIA PATENT FOUNDATION 2007-02-08 US disclosed
US-6670334-B2 Antiinflammatory agent UNIVERSITY OF VIRGINIA PATENT FOUNDATION 2003-12-30 US disclosed
US-20020111327-A1 Method and compositions for treating the inflammatory response VIRGINIA, UNIVERSITY OF 2002-08-15 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 (3 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-20020111327-A1 Method and compositions for treating the inflammatory response PDE4A, PDE7A, PDE2A ADORA2A 10/4885ADORA3 67/4885ADORA1 55/4885
US-20070032450-A1 New compositions and methods for the treatment of inflammation ADORA2A, ADORA2B, ADORA3 ADORA2A 1/4885ADORA3 3/4885ADORA1 4/4885
US-20100166698-A1 NEW COMPOSITIONS AND METHODS FOR THE TREATMENT OF INFLAMMATION ADORA2A, ADORA2B, ADORA3 ADORA2A 1/4885ADORA3 3/4885ADORA1 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.