SCHEMBL396549

SCHEMBL396549

O=C(Nc1cc2[nH]ccc2cc1F)c1c[nH]c2ccc(F)cc2c1=O

nearest known ligand 0.58

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CFTR P13569 9/20 0.58
KDM4E B2RXH2 1/20 0.54
ALDH1A1 P00352 2/20 0.53
KMT2A Q03164 2/20 0.53
GABRA1 P14867 1/20 0.52
GABRB1 P18505 1/20 0.52
GABRA5 P31644 1/20 0.52
GABRA3 P34903 1/20 0.52
GABRA2 P47869 1/20 0.52
GABRB2 P47870 1/20 0.52
GABRA4 P48169 1/20 0.52
GABRA6 Q16445 1/20 0.52
POLB P06746 5/20 0.48
TDP1 Q9NUW8 3/20 0.48
HPGD P15428 1/20 0.47
MAPT P10636 2/20 0.45
NPC1 O15118 1/20 0.42
RAB9A P51151 1/20 0.42

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
SCHEMBL397315 0.88 CFTR (0.74) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL2978687 0.88 CFTR (0.63) CFTRKDM4EALDH1A1KMT2AGABRA1
SCHEMBL399017 0.87 CFTR (0.77) CFTRKDM4EALDH1A1KMT2AGABRA1
SCHEMBL2976518 0.80 CFTR (0.54) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL398389 0.78 CFTR (0.80) CFTRKDM4EALDH1A1KMT2APOLB
SCHEMBL2970459 0.77 CFTR (0.75) CFTRKMT2AGABRA1GABRB1GABRA5
SCHEMBL2979454 0.75 CFTR (0.78) CFTRKDM4EGABRA1GABRB1GABRA5
SCHEMBL395920 0.75 CFTR (0.74) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL395333 0.75 CFTR (0.74) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL394495 0.75 CFTR (0.74) CFTRGABRA1GABRB1GABRA5GABRA3

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-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
US-8101767-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-01-24 US claimed
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-09-10 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-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 1/4885KDM4E 4262/4885ALDH1A1 2165/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885KDM4E 4262/4885ALDH1A1 2165/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885KDM4E 4262/4885ALDH1A1 2165/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CFTR 1/4885KDM4E 4262/4885ALDH1A1 2165/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885KDM4E 4262/4885ALDH1A1 2165/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885KDM4E 4262/4885ALDH1A1 2165/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885KDM4E 4262/4885ALDH1A1 2165/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 CFTR 1/4885KDM4E 4552/4885ALDH1A1 2651/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 CFTR 1/4885KDM4E 4649/4885ALDH1A1 2221/4885
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885KDM4E 4156/4885ALDH1A1 1786/4885

“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.