SCHEMBL3170408

SCHEMBL3170408

[2H]COc1ccnc(CSc2nc3cc(OC(F)F)ccc3[nH]2)c1OC

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATP4A P20648 7/20 0.50
ATP4B P51164 7/20 0.50
CYP2C9 P11712 6/20 0.50
CYP3A4 P08684 5/20 0.50
KDM4E B2RXH2 1/20 0.50
SLC22A2 O15244 1/20 0.50
DDAH1 O94760 1/20 0.50
ALDH1A1 P00352 1/20 0.50
LMNA P02545 1/20 0.50
ABCB1 P08183 1/20 0.50
MAPT P10636 1/20 0.50
HPGD P15428 1/20 0.50
ALOX15 P16050 1/20 0.50
ADRA1A P35348 1/20 0.50
FASN P49327 1/20 0.50
SLC47A2 Q86VL8 1/20 0.50
SLC47A1 Q96FL8 1/20 0.50
ABCG2 Q9UNQ0 1/20 0.50
CYP2D6 P10635 5/20 0.47
CYP2C19 P33261 5/20 0.47

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
SCHEMBL3179008 0.95 ATP4A (0.51) ATP4AATP4BCYP2C9CYP3A4KDM4E
SCHEMBL3170087 0.94 ATP4A (0.50) ATP4AATP4BCYP2C9CYP3A4KDM4E
SCHEMBL29694095 0.94 ATP4A (0.55) ATP4AATP4BCYP2C9CYP3A4KDM4E
SCHEMBL537800 0.94 ATP4A (0.55) ATP4AATP4BCYP2C9CYP3A4KDM4E
SCHEMBL3177079 0.93 ATP4A (0.50) ATP4AATP4BCYP2C9CYP3A4KDM4E
SCHEMBL3177754 0.92 CYP2C9 (0.48) ATP4AATP4BCYP2C9CYP3A4KDM4E
SCHEMBL3170779 0.88 CYP2C9 (0.49) ATP4AATP4BCYP2C9CYP3A4KDM4E
SCHEMBL14433017 0.87 CYP2C9 (0.50) ATP4AATP4BCYP2C9CYP3A4KDM4E
SCHEMBL13846375 0.87 CYP2C9 (0.65) ATP4AATP4BCYP2C9CYP3A4KDM4E
SCHEMBL29693616 0.87 CYP2C9 (0.65) ATP4AATP4BCYP2C9CYP3A4KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100010047-A1 Isotopically substituted proton pump inhibitors TAKEDA GMBH (DE) 2010-01-14 US claimed
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-1912947-A1 ISOTOPICALLY SUBSTITUTED PANTOPRAZOLE Nycomed GmbH (DE) 2008-04-23 EP disclosed
EP-1910293-A1 ISOTOPICALLY SUBSTITUTED PROTON PUMP INHIBITORS Nycomed GmbH (DE) 2008-04-16 EP disclosed
WO-2007012651-A1 ISOTOPICALLY SUBSTITUTED PANTOPRAZOLE NYCOMED GMBH (DE) 2007-02-01 WO 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 ATP4A 71/4885ATP4B 117/4885CYP2C9 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 ATP4A 1320/4885ATP4B 1679/4885CYP2C9 81/4885
US-20100010047-A1 Isotopically substituted proton pump inhibitors SLC10A2, ABCB11, SLC10A1 ATP4A 71/4885ATP4B 117/4885CYP2C9 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.