SCHEMBL399191

SCHEMBL399191

O=C(Cl)OCC1CCOC1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC2 Q92769 1/20 0.37
AOC3 Q16853 1/20 0.37
GABRP O00591 1/20 0.36
GABRD O14764 1/20 0.36
GABRA1 P14867 1/20 0.36
GABRB1 P18505 1/20 0.36
GABRG2 P18507 1/20 0.36
GABRB3 P28472 1/20 0.36
GABRA5 P31644 1/20 0.36
GABRA3 P34903 1/20 0.36
GABRA2 P47869 1/20 0.36
GABRB2 P47870 1/20 0.36
GABRA4 P48169 1/20 0.36
GABRE P78334 1/20 0.36
GABRA6 Q16445 1/20 0.36
GABRG1 Q8N1C3 1/20 0.36
GABRG3 Q99928 1/20 0.36
GABRQ Q9UN88 1/20 0.36

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
SCHEMBL3431890 0.84 AOC3 (0.41) HDAC3HDAC1HDAC2AOC3GABRP
SCHEMBL3431892 0.82 HDAC3 (0.38) HDAC3HDAC1HDAC2AOC3GABRP
SCHEMBL12352115 0.81 HDAC3 (0.39) HDAC3HDAC1HDAC2AOC3GABRP
SCHEMBL6914624 0.81 AOC3 (0.39) HDAC3HDAC1HDAC2AOC3GABRP
SCHEMBL24409030 0.78 AOC3 (0.38) HDAC3HDAC1HDAC2AOC3GABRP
SCHEMBL10257415 0.78 AOC3 (0.43) HDAC3HDAC1HDAC2AOC3GABRP
SCHEMBL2265196 0.77 LMNA (0.41)
SCHEMBL2966870 0.77
SCHEMBL16417930 0.77 HDAC3 (0.42) HDAC3HDAC1HDAC2AOC3GRM5
SCHEMBL19483228 0.77 TSHR (0.37) HDAC3HDAC1HDAC2AOC3GABRP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107501099-B Modulators of ATP-binding cassette transporters 沃泰克斯药物股份有限公司 2021-03-19 CN disclosed
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-20090312342-A1 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2009-12-17 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
EP-1784393-B1 QUINAZOLINES USEFUL AS MODULATORS OF ION CHANNELS VERTEX PHARMA (US) 2009-07-01 EP disclosed
US-7495103-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-24 US disclosed
EP-1974212-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH Vertex Pharmaceuticals Incorporated (US) 2008-10-01 EP disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
WO-2007075946-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-07-05 WO 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 (9 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 HDAC3 1268/4885HDAC1 2864/4885HDAC2 3442/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 HDAC3 1268/4885HDAC1 2864/4885HDAC2 3442/4885
US-20090312342-A1 Quinazolines useful as modulators of ion channels KCNQ1, KCNQ2, KCNN3 HDAC3 526/4885HDAC1 1201/4885HDAC2 980/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 HDAC3 1268/4885HDAC1 2864/4885HDAC2 3442/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 HDAC3 1268/4885HDAC1 2864/4885HDAC2 3442/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 HDAC3 1268/4885HDAC1 2864/4885HDAC2 3442/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 HDAC3 1268/4885HDAC1 2864/4885HDAC2 3442/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 HDAC3 1497/4885HDAC1 3565/4885HDAC2 3815/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 HDAC3 1601/4885HDAC1 3320/4885HDAC2 3205/4885

“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.