SCHEMBL2113628

SCHEMBL2113628

CC(C)C1CCCN1CCCO

nearest known ligand 0.37

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 1/20 0.37
OPRD1 P41143 2/20 0.36
GBA1 P04062 1/20 0.35
SLC6A1 P30531 4/20 0.33
SLC6A9 P48067 1/20 0.33
TMEM97 Q5BJF2 1/20 0.32
SIGMAR1 Q99720 1/20 0.32
S1PR4 O95977 1/20 0.32
S1PR1 P21453 1/20 0.32
S1PR3 Q99500 1/20 0.32
S1PR5 Q9H228 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
SCHEMBL2113723 0.95 GBA1 (0.34) HRH3OPRD1GBA1SLC6A9
SCHEMBL14472558 0.89 HRH3 (0.39) HRH3SLC6A1SLC6A9
SCHEMBL2117169 0.86 OPRD1 (0.34) OPRD1GBA1TMEM97SIGMAR1S1PR4
SCHEMBL2115341 0.83 GBA1 (0.35) OPRD1GBA1
SCHEMBL24272787 0.81 HRH3 (0.37) HRH3SLC6A1SLC6A9
SCHEMBL2113627 0.81 HRH3 (0.37) HRH3SLC6A1SLC6A9S1PR4S1PR1
SCHEMBL2118726 0.81 GBA1 (0.33) OPRD1GBA1S1PR1S1PR3S1PR5
SCHEMBL9891853 0.79 HRH3 (0.39) HRH3GBA1
SCHEMBL13416594 0.79 HRH3 (0.39) HRH3GBA1
SCHEMBL2116396 0.78 GBA1 (0.34) GBA1

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-8629157-B2 Pyrrolidine compounds which modulate the CB2 receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-01-14 US disclosed
US-20120142677-A1 Pyrrolidine Compounds Which Modulate The CB2 Receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-07 US disclosed
US-8158652-B2 1-Difluoromethyl-5-{4-[3-(1-piperidinyl)propoxy]phenyl}-2(1H)-pyridone; compounds act as histamine-H3 receptor antagonistic substances or inverse-agonistic substances; useful as preventives or remedies for various circular system diseases, nervous system diseases, metabolic system diseases MSD K.K. (JP) 2012-04-17 US disclosed
US-20080269287-A1 Substituted Pyridone Derivative MSD K.K. (JP) 2008-10-30 US disclosed
EP-1820797-A1 SUBSTITUTED PYRIDONE DERIVATIVE BANYU PHARMACEUTICAL CO., LTD. (JP) 2007-08-22 EP 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-20120142677-A1 Pyrrolidine Compounds Which Modulate The CB2 Receptor CNR2, CNR1, OPRL1 HRH3 236/4885OPRD1 7/4885GBA1 3004/4885
US-20080269287-A1 Substituted Pyridone Derivative HRH3, HRH4, HRH1 HRH3 1/4885OPRD1 45/4885GBA1 3901/4885

“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.