SCHEMBL6444941

SCHEMBL6444941

C[S+]([O-])c1nc(N)nc(-c2ccccc2F)c1C#N

nearest known ligand 0.62

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 15/20 0.62
ADORA2A P29274 14/20 0.62
CHUK O15111 1/20 0.47
ADORA2B P29275 3/20 0.46
ALDH1A1 P00352 3/20 0.44
MAPK1 P28482 1/20 0.40
HSD17B10 Q99714 1/20 0.40
KDM4E B2RXH2 1/20 0.38
GLA P06280 1/20 0.38
GAA P10253 1/20 0.38
HPGD P15428 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38

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
SCHEMBL6440809 0.82 ADORA2A (0.66) ADORA1ADORA2AADORA2BALDH1A1HSD17B10
SCHEMBL6441373 0.81 ADORA1 (0.67) ADORA1ADORA2AADORA2B
SCHEMBL7020734 0.80 ALDH1A1 (0.59) ADORA1ADORA2AADORA2BALDH1A1MAPK1
SCHEMBL6444984 0.79 ADORA1 (0.62) ADORA1ADORA2ACHUKADORA2B
SCHEMBL6441463 0.78 ADORA1 (0.67) ADORA1ADORA2ACHUKADORA2B
SCHEMBL6446615 0.77 ADORA1 (0.42) ADORA1ADORA2AALDH1A1KDM4EGLA
SCHEMBL6445364 0.76 ADORA1 (0.65) ADORA1ADORA2ACHUKADORA2BALDH1A1
SCHEMBL6444885 0.74 ADORA2A (0.61) ADORA1ADORA2AADORA2BALDH1A1HSD17B10
SCHEMBL6443551 0.74 CYP1A2 (0.62) ADORA1ADORA2AADORA2BALDH1A1HSD17B10
SCHEMBL6447876 0.73 ADORA1 (0.66) ADORA1ADORA2AADORA2BALDH1A1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1261327-B1 ADENOSINE RECEPTOR MODULATORS HOFFMANN LA ROCHE (CH) 2005-04-27 EP disclosed
CN-1438890-A Adenosine receptor modulators HOFFMANNLA ROCHE AG F (CH) 2003-08-27 CN disclosed
US-6586441-B2 2-Amino-6-benzylsulfanyl-4-thiophen-2-yl-pyridine-3,5-dicarbo -nitrile as an examplary preferred compound; Alzheimer's and Parkinson's diseases; neuroprotectors; schizophrenia, analgesics; anxiolytic agents; respiratory disorders HOFFMAN-LA ROCHE INC. 2003-07-01 US disclosed
EP-1261327-A2 ADENOSINE RECEPTOR MODULATORS F.HOFFMANN-LA ROCHE AG (CH) 2002-12-04 EP disclosed
US-20010027196-A1 Adenosine receptor ligands and their use in the treatment of disease F. HOFFMANN-LA ROCHE AG (CH) 2001-10-04 US disclosed
WO-2001062233-A2 ADENOSINE RECEPTOR MODULATORS F. HOFFMANN LA ROCHE AG (CH) 2001-08-30 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 (1 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-20010027196-A1 Adenosine receptor ligands and their use in the treatment of disease ADORA2A, ADORA2B, ADORA1 ADORA1 3/4885ADORA2A 1/4885CHUK 1445/4885

“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.