SCHEMBL20161128

SCHEMBL20161128

CCCN(CCC)c1ccc(CN)cc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 2/20 0.43
HRH3 Q9Y5N1 2/20 0.42
ESRRG P62508 2/20 0.42
LOXL2 Q9Y4K0 3/20 0.41
PSIP1 O75475 1/20 0.41
L3MBTL1 Q9Y468 2/20 0.40
KEAP1 Q14145 1/20 0.40
NFE2L2 Q16236 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
PSMD14 O00487 1/20 0.40
ALDH1A1 P00352 1/20 0.40
CYP3A4 P08684 1/20 0.40
TSHR P16473 1/20 0.40
MAPK1 P28482 1/20 0.40
RECQL P46063 1/20 0.40
GFER P55789 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
ABAT P80404 1/20 0.39
CNR2 P34972 2/20 0.39
EGFR P00533 1/20 0.39

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
SCHEMBL6279824 0.89 CNR2 (0.43) S1PR1ESRRGCNR2
SCHEMBL20161341 0.88 MAPT (0.43) HRH3LOXL2PSIP1L3MBTL1KEAP1
SCHEMBL6282799 0.84 CNR2 (0.46) CNR2
SCHEMBL7150414 0.83 EGFR (0.47) HRH3ESRRGL3MBTL1NPSR1PSMD14
SCHEMBL1685491 0.82 ALDH1A1 (0.60) HRH3LOXL2PSIP1L3MBTL1PSMD14
SCHEMBL2492761 0.82 ALDH1A1 (0.52) HRH3ESRRGL3MBTL1NPSR1PSMD14
SCHEMBL9810805 0.82 ESRRG (0.44) HRH3ESRRGL3MBTL1NPSR1PSMD14
Hydrochloric Acid SCHEMBL9726569 0.80 ALDH1A1 (0.58) HRH3LOXL2PSIP1L3MBTL1PSMD14
SCHEMBL4224314 0.79 EGFR (0.44) HRH3ESRRGL3MBTL1NPSR1PSMD14
SCHEMBL15127567 0.78 ESRRG (0.45) S1PR1HRH3ESRRGL3MBTL1NPSR1

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-10487076-B2 Compositions and methods for treating diseases and conditions University of Pittsburgh—of the Commonwealth System of Higher Education (US) 2019-11-26 US disclosed
US-20180134693-A1 COMPOSITIONS AND METHODS FOR TREATING DISEASES AND CONDITIONS UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2018-05-17 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-10487076-B2 Compositions and methods for treating diseases and conditions C1S, SLC10A1, C1R S1PR1 484/4885HRH3 343/4885ESRRG 3419/4885
US-20180134693-A1 COMPOSITIONS AND METHODS FOR TREATING DISEASES AND CONDITIONS C1S, SLC10A1, C1R S1PR1 484/4885HRH3 343/4885ESRRG 3419/4885

“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.