SCHEMBL4038304

SCHEMBL4038304

O=C(NC1CCCCC1)[C@@H](C1CCCCC1)C1(c2ccccc2Cl)Nc2cc(F)c(F)cc2N1

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 9/20 0.44
NPC1 O15118 8/20 0.44
SMN1; SMN2 Q16637 4/20 0.44
KMT2A Q03164 4/20 0.41
MEN1 O00255 2/20 0.40
CYP3A4 P08684 2/20 0.39
KCNH2 Q12809 2/20 0.39
NR1H4 Q96RI1 2/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C9 P11712 1/20 0.39
TSHR P16473 1/20 0.38
MAPK14 Q16539 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
TAS1R3 Q7RTX0 1/20 0.38
TAS1R1 Q7RTX1 1/20 0.38
LMNA P02545 1/20 0.38
POLB P06746 1/20 0.37
HTT P42858 1/20 0.37
CNR1 P21554 1/20 0.37

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
SCHEMBL4038088 1.00 RAB9A (0.44) RAB9ANPC1SMN1; SMN2KMT2AMEN1
SCHEMBL4044809 0.87 NPC1 (0.46) RAB9ANPC1SMN1; SMN2KMT2AMEN1
SCHEMBL4039455 0.83 KMT2A (0.48) RAB9ANPC1SMN1; SMN2KMT2AMEN1
SCHEMBL4039445 0.83 CNR1 (0.42) RAB9ANPC1SMN1; SMN2KMT2AMEN1
SCHEMBL4044499 0.83 CNR1 (0.42) RAB9ANPC1SMN1; SMN2KMT2AMEN1
SCHEMBL4034460 0.83 RAB9A (0.43) RAB9ANPC1KMT2AMEN1NR1H4
SCHEMBL4040844 0.83 NR1H4 (0.47) RAB9ANPC1SMN1; SMN2CYP3A4KCNH2
SCHEMBL4035029 0.83 NR1H4 (0.47) RAB9ANPC1SMN1; SMN2CYP3A4KCNH2
SCHEMBL4035068 0.82 NPC1 (0.46) RAB9ANPC1SMN1; SMN2KMT2AMEN1
SCHEMBL4043366 0.82 TSHR (0.50) RAB9ANPC1SMN1; SMN2KMT2AMEN1

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