SCHEMBL4037646

SCHEMBL4037646

O=C(NC1CCCCC1)C(C1CCCCC1)C1(c2ccc(C(F)(F)F)c(F)c2)Nc2ccccc2N1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 5/20 0.42
KMT2A Q03164 3/20 0.39
NPC1 O15118 2/20 0.39
RAB9A P51151 2/20 0.39
MEN1 O00255 2/20 0.39
TRPV1 Q8NER1 1/20 0.38
PTGES O14684 4/20 0.37
TSHR P16473 1/20 0.37
GAA P10253 1/20 0.37
SMN1; SMN2 Q16637 2/20 0.36
PDE2A O00408 2/20 0.36
POLB P06746 1/20 0.35
HDAC1 Q13547 1/20 0.35
HTT P42858 1/20 0.35

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
SCHEMBL4037291 0.89 EPHX2 (0.39) EPHX2KMT2ANPC1RAB9AMEN1
SCHEMBL4040697 0.89 NPC1 (0.44) EPHX2KMT2ANPC1RAB9AMEN1
SCHEMBL4044713 0.86 KMT2A (0.44) KMT2ANPC1RAB9AMEN1TSHR
SCHEMBL4039953 0.86 NPC1 (0.40) KMT2ANPC1RAB9AMEN1TSHR
SCHEMBL4043896 0.84 HTT (0.42) EPHX2KMT2AMEN1TRPV1TSHR
SCHEMBL4044551 0.84 CYP3A4 (0.42) EPHX2KMT2ANPC1RAB9AMEN1
SCHEMBL4044492 0.84 KMT2A (0.42) EPHX2KMT2ANPC1RAB9AMEN1
SCHEMBL4037831 0.83 KMT2A (0.42) KMT2ANPC1RAB9AMEN1TSHR
SCHEMBL4038973 0.82 NPC1 (0.46) EPHX2KMT2ANPC1RAB9AMEN1
SCHEMBL4037071 0.82 EPHX1 (0.46) KMT2ANPC1RAB9AMEN1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2038259-A1 BENZIMIDAZOLE DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, THEIR USE AS FXR AGONISTS AND PHARMACEUTICAL PREPARATIONS CONTAINING THE SAME F.HOFFMANN-LA ROCHE AG (CH) 2009-03-25 EP claimed
WO-2008000643-A1 BENZIMIDAZOLE DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, THEIR USE AS FXR AGONISTS AND PHARMACEUTICAL PREPARATIONS CONTAINING THE SAME F. HOFFMANN-LA ROCHE AG (CH) 2008-01-03 WO claimed
EP-3043865-A1 METHODS AND PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF HEPATITIS B VIRUS INFECTION Institut National de la Santé et de la Recherche Médicale (INSERM) (FR) 2016-07-20 EP disclosed
WO-2015036442-A1 METHODS AND PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF HEPATITIS B VIRUS INFECTION INSERM (Institut National de la Santé et de la Recherche Médicale) (FR) 2015-03-19 WO disclosed
EP-2038259-A1 BENZIMIDAZOLE DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, THEIR USE AS FXR AGONISTS AND PHARMACEUTICAL PREPARATIONS CONTAINING THE SAME F.HOFFMANN-LA ROCHE AG (CH) 2009-03-25 EP disclosed
WO-2008000643-A1 BENZIMIDAZOLE DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, THEIR USE AS FXR AGONISTS AND PHARMACEUTICAL PREPARATIONS CONTAINING THE SAME F. HOFFMANN-LA ROCHE AG (CH) 2008-01-03 WO disclosed