SCHEMBL4044228

SCHEMBL4044228

N#Cc1cccc(C2(C(C(=O)NC3CCCCC3)C3CCCCC3)Nc3ccccc3N2)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 5/20 0.41
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40
NR1H4 Q96RI1 1/20 0.40
EPHX1 P07099 2/20 0.40
ACKR3 P25106 2/20 0.39
CNR2 P34972 1/20 0.38
MCHR1 Q99705 1/20 0.38
GRM5 P41594 2/20 0.37
KDM4E B2RXH2 2/20 0.37
ALDH1A1 P00352 2/20 0.37
HSD17B10 Q99714 2/20 0.37
USP2 O75604 1/20 0.37
POLB P06746 1/20 0.37
HPGD P15428 1/20 0.37
KMT2A Q03164 2/20 0.36
MEN1 O00255 1/20 0.36
HTT P42858 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
BACE1 P56817 2/20 0.36

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
SCHEMBL4034837 0.89 NPC1 (0.48) TSHRNPC1RAB9ANR1H4EPHX1
SCHEMBL4037580 0.86 TSHR (0.40) TSHRNPC1RAB9ANR1H4EPHX1
SCHEMBL4038973 0.85 NPC1 (0.46) TSHRNPC1RAB9AGRM5ALDH1A1
SCHEMBL4044238 0.85 CTSD (0.42) TSHRNPC1RAB9AEPHX1ACKR3
SCHEMBL4042940 0.85 TSHR (0.45) TSHRNPC1RAB9AEPHX1KDM4E
SCHEMBL4037171 0.84 NPC1 (0.47) TSHRNPC1RAB9AHPGDKMT2A
SCHEMBL4037032 0.84 TSHR (0.41) TSHRNPC1RAB9ANR1H4EPHX1
SCHEMBL4034657 0.82 SMN1; SMN2 (0.50) TSHRNPC1RAB9ANR1H4EPHX1
SCHEMBL4036803 0.82 L3MBTL1 (0.45) RAB9AKDM4EALDH1A1KMT2AMEN1
SCHEMBL4039200 0.82 PKM (0.50) TSHRNPC1RAB9AEPHX1ALDH1A1

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