SCHEMBL396878

SCHEMBL396878

O=C(Nc1cccc2c1Cc1ccccc1-2)c1c[nH]c2ccccc2c1=O

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CFTR P13569 18/20 0.58
NPC1 O15118 1/20 0.52
RAB9A P51151 1/20 0.52
ADORA3 P0DMS8 1/20 0.50
ADRB3 P13945 1/20 0.50
TBXA2R P21731 1/20 0.50
SLC6A2 P23975 1/20 0.50
AGTR1 P30556 1/20 0.50
MC4R P32245 1/20 0.50
PTGS2 P35354 1/20 0.50
SLC6A3 Q01959 1/20 0.50
GABRA1 P14867 1/20 0.50
GABRB1 P18505 1/20 0.50
GABRA5 P31644 1/20 0.50
GABRA3 P34903 1/20 0.50
GABRA2 P47869 1/20 0.50
GABRB2 P47870 1/20 0.50
GABRA4 P48169 1/20 0.50
GABRA6 Q16445 1/20 0.50
MAOB P27338 1/20 0.49

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
SCHEMBL397927 0.83 CFTR (0.60) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL394407 0.83 CFTR (0.60) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL397306 0.79 CFTR (0.67) CFTRNPC1ADORA3ADRB3TBXA2R
SCHEMBL393657 0.79 CFTR (0.63) CFTRNPC1ADORA3ADRB3TBXA2R
SCHEMBL398613 0.78 CFTR (0.69) CFTRNPC1RAB9AADORA3ADRB3
SCHEMBL396625 0.78 CFTR (0.68) CFTRNPC1RAB9AADORA3ADRB3
SCHEMBL394808 0.77 CFTR (0.67) CFTRNPC1ADORA3ADRB3TBXA2R
SCHEMBL397753 0.77 CFTR (0.53) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL397757 0.77 CFTR (0.63) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL399207 0.77 CFTR (0.67) CFTRNPC1ADORA3ADRB3TBXA2R

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 57 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2502912-A2 Modulators of ATP-binding cassette transporters Vertex Pharmaceuticals Incorporated (US) 2012-09-26 EP claimed
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-09-13 US claimed
EP-3705477-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2020-09-09 EP disclosed
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 US disclosed
EP-3216787-B1 INTERMEDIATES FOR THE PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2020-02-19 EP disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 US disclosed
EP-2816034-B1 COMPOUNDS AS MODULATORS OF A MUTANT CFTR PROTEIN AND THEIR USE FOR TREATING DISEASES ASSOCIATED WITH CFTR PROTEIN MALFUNCTION INST BIOCHEMII I BIOFIZYKI POLSKIEJ AKADEMII NAUK (PL) 2018-12-12 EP disclosed
EP-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 EP disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 EP disclosed
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-03 US disclosed
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2015-11-05 US disclosed
CN-101006076-B Modulators of ATP-binding cassette transporters VERTEX PHARMA 2010-09-29 CN disclosed
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 US disclosed
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-12-03 US disclosed
US-20090246820-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED 2009-10-01 US disclosed
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-09-10 US disclosed
US-7495103-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-24 US disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
CN-101006076-A Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2007-07-25 CN disclosed
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders VERTEX PHARMACEUTICALS INCORPORATED 2006-04-06 US 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 (10 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-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885NPC1 28/4885RAB9A 2557/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885NPC1 28/4885RAB9A 2557/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885NPC1 28/4885RAB9A 2557/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CFTR 1/4885NPC1 28/4885RAB9A 2557/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885NPC1 28/4885RAB9A 2557/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885NPC1 28/4885RAB9A 2557/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885NPC1 28/4885RAB9A 2557/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 CFTR 1/4885NPC1 38/4885RAB9A 1885/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 CFTR 1/4885NPC1 95/4885RAB9A 2039/4885
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885NPC1 28/4885RAB9A 2101/4885

“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.