SCHEMBL6137581

SCHEMBL6137581

N=C(NC(=O)c1ccc(N2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)c1)N(CS(=O)(=O)O)CS(=O)(=O)O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 2/20 0.42
HTT P42858 1/20 0.42
SFRP1 Q8N474 1/20 0.42
EPHX2 P34913 1/20 0.41
SLC9A1 P19634 2/20 0.41
CYP2C19 P33261 2/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
TRPV1 Q8NER1 2/20 0.40
ABL1 P00519 1/20 0.38
KIT P10721 1/20 0.38
SCN9A Q15858 1/20 0.38
SRPK1 Q96SB4 1/20 0.38
GAA P10253 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
HSD11B1 P28845 1/20 0.38
NPY2R P49146 1/20 0.38
CYP3A4 P08684 1/20 0.38
SLC6A7 Q99884 1/20 0.38
DRD2 P14416 2/20 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
SCHEMBL6137218 0.83 SLC6A7 (0.40) HTTSLC9A1CYP2C19CYP2D6NPY2R
SCHEMBL7985215 0.77 L3MBTL1 (0.51) L3MBTL1HTTSLC9A1CYP2C19CYP2D6
Hydrochloric Acid SCHEMBL6137232 0.70 NPY2R (0.55) HTTSLC9A1CYP2C19CYP2C9HSD11B1
SCHEMBL7985439 0.69 NPY2R (0.46) SLC9A1CYP2C19CYP2C9HSD11B1NPY2R
SCHEMBL1763246 0.69 SLC9A1 (0.72) SFRP1SLC9A1CYP2C19CYP2D6CYP2C9
SCHEMBL27488943 0.68 SLC9A1 (0.45) HTTSLC9A1CYP2C19NPY2RCYP3A4
Sabiporide SCHEMBL5950959 0.68 SLC9A1 (0.65) SLC9A1CYP2C19NPY2RCYP3A4
SCHEMBL27522789 0.68 ALDH1A1 (0.51) L3MBTL1HTTSLC9A1CYP2C19GAA
SCHEMBL6137337 0.67 MEN1 (0.43) HTTSLC9A1CYP2C19CYP2C9GAA
SCHEMBL6137414 0.67 SLC9A1 (0.48) HTTSLC9A1CYP2C19CYP2C9HSD11B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1165534-B1 BENZOYLGUANIDINE DERIVATIVES WITH ADVANTAGEOUS PROPERTIES, METHOD FOR PRODUCING THEM AND THEIR USE IN THE PRODUCTION OF MEDICAMENTS BOEHRINGER INGELHEIM PHARMA (DE) 2005-02-02 EP disclosed
EP-1165534-A2 BENZOYLGUANIDINE DERIVATIVES WITH ADVANTAGEOUS PROPERTIES, METHOD FOR PRODUCING THEM AND THEIR USE IN THE PRODUCTION OF MEDICAMENTS Boehringer Ingelheim Pharma KG (DE) 2002-01-02 EP disclosed
US-6323207-B1 TREATMENT OR REDUCTION OF TISSUE DAMAGE DUE TO ISCHAEMIA WHICH COMPRISES ADMINISTERING TO A HOST SUFFERING FROM ISCHAEMIA BOEHRINGER INGELHEIM PHARMA KG (DE) 2001-11-27 US disclosed
WO-2000017176-A2 BENZOYLGUANIDINE DERIVATIVES WITH ADVANTAGEOUS PROPERTIES, METHOD FOR PRODUCING THEM AND THEIR USE IN THE PRODUCTION OF MEDICAMENTS BOEHRINGER INGELHEIM PHARMA KG (DE) 2000-03-30 WO disclosed