SCHEMBL394817

SCHEMBL394817

CC1CCN(c2ccccc2NC(=O)c2c[nH]c3ccccc3c2=O)CC1

nearest known ligand 0.58

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CFTR P13569 12/20 0.58
ALDH1A1 P00352 2/20 0.54
HPGD P15428 1/20 0.54
POLB P06746 1/20 0.52
ATM Q13315 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
HTR3E A5X5Y0 1/20 0.51
HTR3B O95264 1/20 0.51
HTR3A P46098 1/20 0.51
HTR3D Q70Z44 1/20 0.51
HTR3C Q8WXA8 1/20 0.51
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

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
SCHEMBL398021 0.88 CFTR (0.61) CFTRALDH1A1ATMADORA3ADRB3
SCHEMBL394965 0.87 CFTR (0.60) CFTRALDH1A1ATMADORA3ADRB3
SCHEMBL393338 0.85 CFTR (0.57) CFTRALDH1A1HPGDPOLBSMN1; SMN2
SCHEMBL395838 0.82 NPSR1 (0.61) CFTRALDH1A1HPGDSMN1; SMN2
SCHEMBL397068 0.79 CFTR (0.64) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL399070 0.79 CFTR (0.63) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2976880 0.77 CFTR (0.56) CFTRHTR3EHTR3BHTR3AHTR3D
SCHEMBL399901 0.76 CFTR (0.73) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL14392601 0.75 ALDH1A1 (0.57) ALDH1A1HPGDPOLBATMSMN1; SMN2
SCHEMBL29050176 0.75 CFTR (0.71) 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 55 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2015-11-05 US disclosed
US-20110177999-A1 Therapeutic Combinations Useful in Treating CFTR Related Diseases VERTEX PHARMACEUTICALS INCORPORATED 2011-07-21 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 (14 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 1/4885ALDH1A1 2165/4885HPGD 1121/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885ALDH1A1 2165/4885HPGD 1121/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885ALDH1A1 2165/4885HPGD 1121/4885
US-20110098311-A1 COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES CFTR, SLC26A4, ABCB11 CFTR 1/4885ALDH1A1 2535/4885HPGD 855/4885
US-20140187770-A9 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885ALDH1A1 2165/4885HPGD 1121/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CFTR 1/4885ALDH1A1 2165/4885HPGD 1121/4885
US-20130331567-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885ALDH1A1 2165/4885HPGD 1121/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885ALDH1A1 2165/4885HPGD 1121/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885ALDH1A1 2165/4885HPGD 1121/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885ALDH1A1 2165/4885HPGD 1121/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 CFTR 1/4885ALDH1A1 2651/4885HPGD 1487/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 CFTR 1/4885ALDH1A1 2221/4885HPGD 1132/4885
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885ALDH1A1 1786/4885HPGD 1792/4885
US-20110177999-A1 Therapeutic Combinations Useful in Treating CFTR Related Diseases CFTR, SLC26A4, ABCC1 CFTR 1/4885ALDH1A1 1987/4885HPGD 982/4885

“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.