SCHEMBL4696957

SCHEMBL4696957

COC(=O)OC1CCN(c2ncccc2[N+](=O)[O-])CC1

nearest known ligand 0.59

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 10/20 0.59
MAPT P10636 5/20 0.59
CYP1A2 P05177 2/20 0.57
CYP2C9 P11712 2/20 0.57
CYP2C19 P33261 1/20 0.57
LMNA P02545 1/20 0.54
CRHBP P24387 2/20 0.54
CRHR2 Q13324 2/20 0.54
MAPK1 P28482 1/20 0.53
SMN1; SMN2 Q16637 2/20 0.51
HTT P42858 1/20 0.50
HRH3 Q9Y5N1 1/20 0.49
NPC1 O15118 1/20 0.49
RAB9A P51151 1/20 0.49
POLB P06746 1/20 0.49
L3MBTL1 Q9Y468 1/20 0.49

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
SCHEMBL4701230 0.87 ALDH1A1 (0.66) ALDH1A1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL27845996 0.86 ALDH1A1 (0.56) ALDH1A1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL22587515 0.86 CYP1A2 (0.66) ALDH1A1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL3434183 0.85 ALDH1A1 (0.58) ALDH1A1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL4103009 0.84 MAPT (0.68) ALDH1A1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL14334518 0.81 ALDH1A1 (0.68) ALDH1A1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL4697198 0.81 HRH3 (0.53) HRH3
SCHEMBL14207036 0.80 CYP1A2 (0.61) ALDH1A1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL28485387 0.80 CYP1A2 (0.61) ALDH1A1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL12639914 0.80 ALDH1A1 (0.72) ALDH1A1MAPTCYP1A2CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1603895-B1 SUBSTITUTED BENZOYLUREIDOPYRIDYL-PIPERIDINE AND -PYRROLIDINE CARBOXYLIC ACID DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF AND THE USE THEREOF SANOFI AVENTIS DEUTSCHLAND (DE) 2008-02-20 EP disclosed
EP-1603895-A1 SUBSTITUTED BENZOYLUREIDOPYRIDYL-PIPERIDINE AND -PYRROLIDINE CARBOXYLIC ACID DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF AND THE USE THEREOF Sanofi-Aventis Deutschland GmbH (DE) 2005-12-14 EP disclosed
WO-2004078743-A1 SUBSTITUTED BENZOYLUREIDOPYRIDYL-PIPERIDINE AND -PYRROLIDINE CARBOXYLIC ACID DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF AND THE USE THEREOF AVENTIS PHARMA DEUTSCHLAND GMBH (DE) 2004-09-16 WO disclosed