SCHEMBL398810

SCHEMBL398810

O=C(Nc1ccccc1-c1ccccc1)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O

nearest known ligand 0.61

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.61
MEN1 O00255 1/20 0.61
CYP1A2 P05177 1/20 0.61
HPGD P15428 1/20 0.61
ALOX12 P18054 1/20 0.61
KMT2A Q03164 1/20 0.61
NTRK1 P04629 1/20 0.53
CFTR P13569 9/20 0.49
TACR1 P25103 1/20 0.47
RXFP1 Q9HBX9 2/20 0.46
BACE1 P56817 1/20 0.46
ADORA3 P0DMS8 1/20 0.45
ADRB3 P13945 1/20 0.45
TBXA2R P21731 1/20 0.45
SLC6A2 P23975 1/20 0.45
AGTR1 P30556 1/20 0.45
MC4R P32245 1/20 0.45
PTGS2 P35354 1/20 0.45
SLC6A3 Q01959 1/20 0.45

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
SCHEMBL396869 0.87 CFTR (0.57) NTRK1CFTRBACE1ADORA3ADRB3
SCHEMBL397425 0.87 BACE1 (0.56) ALDH1A1NTRK1CFTRRXFP1BACE1
SCHEMBL399040 0.85 MEN1 (0.69) ALDH1A1MEN1CYP1A2HPGDALOX12
SCHEMBL397306 0.83 CFTR (0.67) MEN1KMT2ACFTRADORA3ADRB3
SCHEMBL2979911 0.78 CFTR (0.68) ALDH1A1MEN1CYP1A2HPGDALOX12
SCHEMBL394924 0.77 CFTR (0.61) MEN1KMT2ANTRK1CFTRADORA3
SCHEMBL2978109 0.77 CYP1A2 (1.00) ALDH1A1MEN1CYP1A2HPGDALOX12
SCHEMBL2978151 0.77 MAOB (0.59) ALDH1A1MEN1CYP1A2HPGDALOX12
SCHEMBL18686213 0.77 CFTR (0.58) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL397291 0.77 CFTR (0.57) 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
EP-2502914-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-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2015-11-05 US disclosed
US-20150293078-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED 2015-10-15 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 (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 ALDH1A1 2165/4885MEN1 4698/4885CYP1A2 2537/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885MEN1 4698/4885CYP1A2 2537/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885MEN1 4698/4885CYP1A2 2537/4885
US-20110098311-A1 COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES CFTR, SLC26A4, ABCB11 ALDH1A1 2535/4885MEN1 3122/4885CYP1A2 1677/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885MEN1 4698/4885CYP1A2 2537/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885MEN1 4698/4885CYP1A2 2537/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885MEN1 4698/4885CYP1A2 2537/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885MEN1 4698/4885CYP1A2 2537/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 ALDH1A1 2651/4885MEN1 4778/4885CYP1A2 3682/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 ALDH1A1 2221/4885MEN1 4791/4885CYP1A2 3525/4885
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 ALDH1A1 1786/4885MEN1 4705/4885CYP1A2 1815/4885
US-20110177999-A1 Therapeutic Combinations Useful in Treating CFTR Related Diseases CFTR, SLC26A4, ABCC1 ALDH1A1 1987/4885MEN1 3976/4885CYP1A2 4269/4885

“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.