SCHEMBL396869

SCHEMBL396869

O=C(Nc1ccccc1-c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccccc2c1=O

nearest known ligand 0.57

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CFTR P13569 15/20 0.57
NTRK1 P04629 1/20 0.53
ADORA3 P0DMS8 1/20 0.52
ADRB3 P13945 1/20 0.52
TBXA2R P21731 1/20 0.52
SLC6A2 P23975 1/20 0.52
AGTR1 P30556 1/20 0.52
MC4R P32245 1/20 0.52
PTGS2 P35354 1/20 0.52
SLC6A3 Q01959 1/20 0.52
STING1 Q86WV6 1/20 0.50
IGF1R P08069 1/20 0.50
MET P08581 1/20 0.50
SRC P12931 1/20 0.50
BACE1 P56817 1/20 0.49
MAOB P27338 1/20 0.48

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
SCHEMBL397425 0.89 BACE1 (0.56) CFTRNTRK1ADORA3ADRB3TBXA2R
SCHEMBL394924 0.88 CFTR (0.61) CFTRNTRK1ADORA3ADRB3TBXA2R
SCHEMBL397306 0.87 CFTR (0.67) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL398810 0.87 ALDH1A1 (0.61) CFTRNTRK1ADORA3ADRB3TBXA2R
SCHEMBL394542 0.86 CFTR (0.54) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL393513 0.85 CFTR (0.61) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL398609 0.85 CFTR (0.64) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL396884 0.85 CFTR (0.61) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL396508 0.84 CFTR (0.63) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL18686220 0.84 CFTR (0.60) CFTRADORA3ADRB3TBXA2RSLC6A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 EP claimed
US-20140187770-A9 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-07-03 US claimed
US-20130331567-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-12-12 US claimed
EP-2502911-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-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-20110098311-A1 COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES Vertex Pharmaceuticals Incorported (US) 2011-04-28 US 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
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 (12 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 1/4885NTRK1 4554/4885ADORA3 284/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885NTRK1 4554/4885ADORA3 284/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885NTRK1 4554/4885ADORA3 284/4885
US-20110098311-A1 COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES CFTR, SLC26A4, ABCB11 CFTR 1/4885NTRK1 4806/4885ADORA3 677/4885
US-20140187770-A9 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885NTRK1 4554/4885ADORA3 284/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CFTR 1/4885NTRK1 4554/4885ADORA3 284/4885
US-20130331567-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885NTRK1 4554/4885ADORA3 284/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885NTRK1 4554/4885ADORA3 284/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885NTRK1 4554/4885ADORA3 284/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 CFTR 1/4885NTRK1 4452/4885ADORA3 491/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 CFTR 1/4885NTRK1 4644/4885ADORA3 361/4885
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885NTRK1 4680/4885ADORA3 187/4885

“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.