SCHEMBL1179435

SCHEMBL1179435

CCCN(CC)c1nc(C)cc(-c2nc(-c3cc(C)nc(C)c3)no2)n1

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 8/20 0.36
S1PR3 Q99500 5/20 0.36
CRHR1 P34998 2/20 0.33
POLB P06746 1/20 0.33
HTR1A P08908 1/20 0.33
HRH3 Q9Y5N1 1/20 0.33
MAPT P10636 3/20 0.32
NR1H4 Q96RI1 1/20 0.32
NPC1 O15118 1/20 0.32
ALDH1A1 P00352 1/20 0.32
RAB9A P51151 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
HPGD P15428 1/20 0.31
CASP1 P29466 1/20 0.31

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
SCHEMBL1179159 0.92 S1PR1 (0.38) S1PR1S1PR3POLBMAPTNR1H4
SCHEMBL1179054 0.90 GRM5 (0.36) S1PR1S1PR3CRHR1POLBMAPT
SCHEMBL1179102 0.86 S1PR1 (0.33) S1PR1S1PR3HTR1AHRH3MAPT
SCHEMBL1179764 0.83 S1PR1 (0.34) S1PR1S1PR3MAPTNPC1ALDH1A1
SCHEMBL1179422 0.82 GRM5 (0.39) S1PR1S1PR3CRHR1POLBMAPT
SCHEMBL1179632 0.80 S1PR1 (0.35) S1PR1S1PR3CRHR1POLBMAPT
SCHEMBL1179359 0.78 S1PR1 (0.36) S1PR1S1PR3POLBMAPTNPC1
SCHEMBL3084808 0.77 S1PR1 (0.46) S1PR1S1PR3
SCHEMBL3086366 0.75 S1PR1 (0.40) S1PR1S1PR3POLBMAPTNR1H4
SCHEMBL3084222 0.75 S1PR1 (0.51) S1PR1S1PR3POLBMAPTNPC1

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
US-20110046170-A1 NOVEL PYRIMIDINE-PYRIDINE DERIVATIVES ACTELION PHARMACEUTICALS LTD. (CH) 2011-02-24 US claimed
EP-2262800-A1 NOVEL PYRIMIDINE-PYRIDINE DERIVATIVES Actelion Pharmaceuticals Ltd. (CH) 2010-12-22 EP claimed
WO-2009109907-A1 NOVEL PYRIMIDINE-PYRIDINE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2009-09-11 WO claimed
US-20110046170-A1 NOVEL PYRIMIDINE-PYRIDINE DERIVATIVES ACTELION PHARMACEUTICALS LTD. (CH) 2011-02-24 US disclosed
EP-2262800-A1 NOVEL PYRIMIDINE-PYRIDINE DERIVATIVES Actelion Pharmaceuticals Ltd. (CH) 2010-12-22 EP disclosed
WO-2009109907-A1 NOVEL PYRIMIDINE-PYRIDINE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2009-09-11 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-20110046170-A1 NOVEL PYRIMIDINE-PYRIDINE DERIVATIVES TYMP, DPYD, ENTPD5 S1PR1 766/4885S1PR3 709/4885CRHR1 4544/4885

“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.