SCHEMBL3185356

SCHEMBL3185356

[2H]C([2H])([2H])Oc1ccc2[nH]c(SCc3ncc(C)c(Cl)c3C)nc2c1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BRS3 P32247 3/20 0.58
CYP2D6 P10635 13/20 0.43
CYP2C9 P11712 13/20 0.43
CYP2C19 P33261 13/20 0.43
CYP2E1 P05181 12/20 0.43
CYP2C8 P10632 12/20 0.43
CYP2B6 P20813 12/20 0.43
CYP3A4 P08684 12/20 0.43
CYP1A2 P05177 11/20 0.43
HTT P42858 1/20 0.42
NOS2 P35228 2/20 0.41
NOS3 P29474 1/20 0.41
NOS1 P29475 1/20 0.41
NPC1 O15118 3/20 0.40
RAB9A P51151 3/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
LMNA P02545 1/20 0.40
TP53 P04637 1/20 0.40
MEN1 O00255 1/20 0.39
NFKB1 P19838 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
SCHEMBL1717500 0.94 BRS3 (0.66) BRS3CYP2D6CYP2C9CYP2C19CYP2E1
Ufiprazole SCHEMBL3186458 0.89 BRS3 (0.71) BRS3CYP2D6CYP2C9CYP2C19CYP2E1
Ufiprazole SCHEMBL3180530 0.88 BRS3 (0.76) BRS3CYP2D6CYP2C9CYP2C19CYP2E1
Ufiprazole SCHEMBL3170203 0.87 BRS3 (0.74) BRS3CYP2D6CYP2C9CYP2C19CYP2E1
SCHEMBL13068890 0.84 BRS3 (0.70) BRS3CYP2D6CYP2C9CYP2C19CYP2E1
SCHEMBL13645483 0.84 BRS3 (0.54) BRS3CYP2D6CYP2C9CYP2C19CYP2E1
Ufiprazole SCHEMBL662986 0.82 BRS3 (0.84) BRS3CYP2D6CYP2C9CYP2C19CYP2E1
Ufiprazole SCHEMBL29455226 0.82 BRS3 (0.84) BRS3CYP2D6CYP2C9CYP2C19CYP2E1
SCHEMBL31097368 0.81 BRS3 (0.66) BRS3CYP2D6CYP2C9CYP2C19CYP2E1
SCHEMBL7851921 0.81 BRS3 (0.66) BRS3CYP2D6CYP2C9CYP2C19CYP2E1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080146610-A1 2-Pyridinyl)methylsulfinyl]-1H-benzimidazole derivatives; substituents include methoxy and difluoromethoxy; at least one alkyl hydrogen is replaced by a deuterium atom: 5-difluoromethoxy-2-[(3-methoxy-4-monodeuteriomethoxy)-2-pyridinyl)methylsulfinyl]-1H-benzimidazole; gastrointestinal disorders NYCOMED GMBH (DE) 2008-06-19 US claimed
US-20100022779-A1 Isotopically substituted proton pump inhibitors NYCOMED GMBH (DE) 2010-01-28 US disclosed
US-20100010047-A1 Isotopically substituted proton pump inhibitors TAKEDA GMBH (DE) 2010-01-14 US disclosed
US-7601737-B2 2-Pyridinyl)methylsulfinyl]-1H-benzimidazole derivatives; substituents include methoxy and difluoromethoxy; at least one alkyl hydrogen is replaced by a deuterium atom: 5-difluoromethoxy-2-[(3-methoxy-4-monodeuteriomethoxy)-2-pyridinyl)methylsulfinyl]-1H-benzimidazole; gastrointestinal disorders NYCOMED GMBH (DE) 2009-10-13 US disclosed
US-20080146610-A1 2-Pyridinyl)methylsulfinyl]-1H-benzimidazole derivatives; substituents include methoxy and difluoromethoxy; at least one alkyl hydrogen is replaced by a deuterium atom: 5-difluoromethoxy-2-[(3-methoxy-4-monodeuteriomethoxy)-2-pyridinyl)methylsulfinyl]-1H-benzimidazole; gastrointestinal disorders NYCOMED GMBH (DE) 2008-06-19 US disclosed
EP-1910293-A1 ISOTOPICALLY SUBSTITUTED PROTON PUMP INHIBITORS Nycomed GmbH (DE) 2008-04-16 EP disclosed
WO-2007012650-A1 ISOTOPICALLY SUBSTITUTED PROTON PUMP INHIBITORS NYCOMED GMBH (DE) 2007-02-01 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100022779-A1 Isotopically substituted proton pump inhibitors SLC10A2, ABCB11, SLC10A1 BRS3 218/4885CYP2D6 28/4885CYP2C9 100/4885
US-20080146610-A1 2-Pyridinyl)methylsulfinyl]-1H-benzimidazole derivatives; substituents include methoxy and difluoromethoxy; at least one alkyl hydrogen is replaced by a deuterium atom: 5-difluoromethoxy-2-[(3-methoxy-4-monodeuteriomethoxy)-2-pyridinyl)methylsulfinyl]-1H-benzimidazole; gastrointestinal disorders SLC10A2, CYP2J2, CYP2D6 BRS3 275/4885CYP2D6 3/4885CYP2C9 81/4885
US-20100010047-A1 Isotopically substituted proton pump inhibitors SLC10A2, ABCB11, SLC10A1 BRS3 218/4885CYP2D6 28/4885CYP2C9 100/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.