SCHEMBL313713

SCHEMBL313713

CN(Cc1ccc([N+](=O)[O-])cc1)C1CCOCC1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CRHBP P24387 1/20 0.48
CRHR2 Q13324 1/20 0.48
KCNJ1 P48048 2/20 0.47
PYCR1 P32322 1/20 0.47
ALDH1A1 P00352 1/20 0.47
LMNA P02545 1/20 0.47
MAPT P10636 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
HRH3 Q9Y5N1 3/20 0.45
HRH4 Q9H3N8 1/20 0.45
KCNH2 Q12809 1/20 0.42
NOS3 P29474 1/20 0.41
NOS1 P29475 1/20 0.41
NOS2 P35228 1/20 0.41
LOXL2 Q9Y4K0 1/20 0.40
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40
CSF1R P07333 1/20 0.39
SIGMAR1 Q99720 2/20 0.39
KDM4E B2RXH2 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
SCHEMBL8491801 0.90 CRHBP (0.54) CRHBPCRHR2KCNJ1PYCR1HRH3
SCHEMBL3085819 0.86 SIGMAR1 (0.48) CRHBPCRHR2KCNJ1ALDH1A1LMNA
SCHEMBL3099813 0.85 HRH3 (0.64) CRHBPCRHR2PYCR1ALDH1A1SMN1; SMN2
SCHEMBL3099683 0.84 PYCR1 (0.51) PYCR1ALDH1A1LMNACSF1RSIGMAR1
SCHEMBL5208812 0.83 ALDH1A1 (0.45) CRHBPCRHR2KCNJ1PYCR1ALDH1A1
SCHEMBL5240663 0.83 CRHBP (0.48) CRHBPCRHR2PYCR1ALDH1A1MAPT
SCHEMBL9451699 0.82 SIRT6 (0.51) ALDH1A1LMNAMAPT
SCHEMBL5208585 0.81 CRHBP (0.49) CRHBPCRHR2PYCR1MAPTHRH3
SCHEMBL3088232 0.81 PYCR1 (0.51) CRHBPCRHR2KCNJ1PYCR1ALDH1A1
SCHEMBL629023 0.80 KCNJ1 (0.43) CRHBPCRHR2KCNJ1PYCR1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1765803-B1 QUATERNARY SALT CCR2 ANTAGONISTS JANSSEN PHARMACEUTICA NV (BE) 2016-03-09 EP disclosed
US-8093428-B2 Synthesis of quaternary salt compounds JANSSEN PHARMACEUTICA N.V. (BE) 2012-01-10 US disclosed
US-8093428-B2 Synthesis of quaternary salt compounds JANSSEN PHARMACEUTICA N.V. (BE) 2012-01-10 US disclosed
US-8093428-B2 Synthesis of quaternary salt compounds JANSSEN PHARMACEUTICA N.V. (BE) 2012-01-10 US disclosed
US-7799824-B2 Quaternary salt CCR2 antagonists ORAPHARMA, INC. (US) 2010-09-21 US disclosed
US-7799824-B2 Quaternary salt CCR2 antagonists ORAPHARMA, INC. (US) 2010-09-21 US disclosed
US-7799824-B2 Quaternary salt CCR2 antagonists ORAPHARMA, INC. (US) 2010-09-21 US disclosed
EP-2212286-A1 SYNTHESIS OF QUATERNARY SALT COMPOUNDS Janssen Pharmaceutica N.V. (BE) 2010-08-04 EP disclosed
US-20090112003-A1 SYNTHESIS OF QUATERNARY SALT COMPOUNDS JANSSEN PHARMACEUTICA N.V. (BE) 2009-04-30 US disclosed
US-20090112003-A1 SYNTHESIS OF QUATERNARY SALT COMPOUNDS JANSSEN PHARMACEUTICA N.V. (BE) 2009-04-30 US disclosed
US-20090112003-A1 SYNTHESIS OF QUATERNARY SALT COMPOUNDS JANSSEN PHARMACEUTICA N.V. (BE) 2009-04-30 US disclosed
WO-2009055519-A1 SYNTHESIS OF QUATERNARY SALT COMPOUNDS JANSSEN PHARMACEUTICA, N.V. (BE) 2009-04-30 WO disclosed
WO-2009055519-A1 SYNTHESIS OF QUATERNARY SALT COMPOUNDS JANSSEN PHARMACEUTICA, N.V. (BE) 2009-04-30 WO disclosed
EP-1765803-A1 QUATERNARY SALT CCR2 ANTAGONISTS JANSSEN PHARMACEUTICA N.V. (BE) 2007-03-28 EP disclosed
US-20060293379-A1 Quaternary salt CCR2 antagonists KENVUE BRANDS LLC 2006-12-28 US disclosed
WO-2006012135-A1 QUATERNARY SALT CCR2 ANTAGONISTS JANSSEN PHARMACEUTICA, N. V. (BE) 2006-02-02 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 (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-20090112003-A1 SYNTHESIS OF QUATERNARY SALT COMPOUNDS CCR2, CCR1, CCL11 CRHBP 523/4885CRHR2 357/4885KCNJ1 3854/4885
US-20060293379-A1 Quaternary salt CCR2 antagonists CCR2, CCR1, CXCR2 CRHBP 547/4885CRHR2 151/4885KCNJ1 2001/4885

“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.