SCHEMBL4036857

SCHEMBL4036857

COc1ccc(C2(C(C(=O)NC3CCCCC3)C3CCCCC3)Nc3ccccc3N2)cc1C

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HPGD P15428 2/20 0.43
RAB9A P51151 2/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
CTSD P07339 1/20 0.41
NPC1 O15118 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
SMN1; SMN2 Q16637 2/20 0.40
ALDH1A1 P00352 1/20 0.40
GAA P10253 1/20 0.40
LMNA P02545 1/20 0.40
KDM4E B2RXH2 1/20 0.39
HCRTR1 O43613 1/20 0.39
HCRTR2 O43614 1/20 0.39

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
SCHEMBL4036553 0.92 HPGD (0.45) HPGDRAB9AL3MBTL1CTSDMEN1
SCHEMBL4037807 0.92 CTSD (0.46) HPGDRAB9AL3MBTL1CTSDNPC1
SCHEMBL4037831 0.90 KMT2A (0.42) HPGDRAB9AL3MBTL1CTSDNPC1
SCHEMBL4040352 0.89 KMT2A (0.44) HPGDRAB9AL3MBTL1CTSDNPC1
SCHEMBL4037528 0.89 KMT2A (0.44) HPGDRAB9AL3MBTL1CTSDNPC1
SCHEMBL4039067 0.89 NPC1 (0.44) HPGDRAB9ANPC1MEN1KMT2A
SCHEMBL4040812 0.88 CNR1 (0.47) HPGDRAB9AL3MBTL1NPC1MEN1
SCHEMBL4044492 0.87 KMT2A (0.42) HPGDRAB9ANPC1MEN1KMT2A
SCHEMBL4044713 0.85 KMT2A (0.44) HPGDRAB9ANPC1MEN1KMT2A
SCHEMBL4039515 0.84 EPHX1 (0.44) HPGDRAB9AL3MBTL1NPC1MEN1

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 2 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 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