SCHEMBL400328

SCHEMBL400328

Nc1cccnc1Oc1ccc(F)cc1F

nearest known ligand 0.61

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 13/20 0.57
HTR1A P08908 1/20 0.55
SLC6A2 P23975 1/20 0.55
SLC6A4 P31645 1/20 0.55
SLC6A3 Q01959 1/20 0.55
CARM1 Q86X55 2/20 0.54
MAPT P10636 1/20 0.53
PRMT6 Q96LA8 1/20 0.52
L3MBTL1 Q9Y468 1/20 0.48
POLB P06746 1/20 0.47
CYP2C9 P11712 1/20 0.47
CYP2C19 P33261 1/20 0.47

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
SCHEMBL1340917 0.85 HTR1A (0.52) TRPA1HTR1ASLC6A2SLC6A4MAPT
SCHEMBL15074711 0.83 TRPA1 (0.58) TRPA1HTR1ASLC6A2SLC6A4SLC6A3
SCHEMBL4007180 0.81 TRPA1 (0.57) TRPA1HTR1ASLC6A2SLC6A4SLC6A3
SCHEMBL11924845 0.79 CARM1 (0.65) TRPA1HTR1ASLC6A2SLC6A4SLC6A3
SCHEMBL13113420 0.79 MAPT (0.64) TRPA1HTR1ASLC6A2SLC6A4SLC6A3
SCHEMBL10256925 0.79 P2RY1 (0.56) TRPA1HTR1ASLC6A2SLC6A4SLC6A3
SCHEMBL398906 0.77 TRPA1 (0.46) TRPA1CYP2C9CYP2C19
SCHEMBL2783268 0.77 POLB (0.60) TRPA1HTR1ASLC6A2SLC6A4SLC6A3
SCHEMBL1338646 0.76 KDM4E (0.55) TRPA1SLC6A2SLC6A4SLC6A3MAPT
SCHEMBL10310316 0.76 MAPT (0.66) TRPA1HTR1ASLC6A2SLC6A4SLC6A3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-RE45670-E1 Aryl carbonyl derivatives as therapeutic agents NOVO NORDISK A/S (DK) 2015-09-15 US disclosed
EP-2014285-A1 NPYY5 antagonists Shionogi&Co., Ltd. (JP) 2009-01-14 EP disclosed
US-7384967-B2 Aryl carbonyl derivatives as therapeutic agents NOVO NORDISK A/S (DK) 2008-06-10 US disclosed
US-20080119454-A1 Aryl carbonyl derivatives as therapeutic agents NOVO NORDISK A/S (DK) 2008-05-22 US disclosed
US-20080119455-A1 Aryl carbonyl derivatives as therapeutic agents NOVO NORDISK A/S (DK) 2008-05-22 US disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
US-20060183783-A1 Aryl carbonyl derivatives as therapeutic agents VTV THERAPEUTICS LLC 2006-08-17 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
EP-1531815-A1 GLUCOKINASE ACTIVATORS NOVO NORDISK A/S (DK) 2005-05-25 EP disclosed
US-20040122235-A1 Aryl carbonyl derivatives as therapeutic agents VTV THERAPEUTICS LLC 2004-06-24 US disclosed
WO-2004002481-A1 ARYL CARBONYL DERIVATIVES AS THERAPEUTIC AGENTS NOVO NORDISK A/S (DK) 2004-01-08 WO 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 TRPA1 1495/4885HTR1A 3665/4885SLC6A2 431/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 TRPA1 1495/4885HTR1A 3665/4885SLC6A2 431/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 TRPA1 1495/4885HTR1A 3665/4885SLC6A2 431/4885
US-20080119455-A1 Aryl carbonyl derivatives as therapeutic agents GCK, GCKR, PDK2 TRPA1 4024/4885HTR1A 4232/4885SLC6A2 4227/4885
US-20060183783-A1 Aryl carbonyl derivatives as therapeutic agents GCK, PDK3, PDK4 TRPA1 4309/4885HTR1A 4077/4885SLC6A2 4358/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 TRPA1 1495/4885HTR1A 3665/4885SLC6A2 431/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 TRPA1 448/4885HTR1A 4277/4885SLC6A2 560/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 TRPA1 631/4885HTR1A 3924/4885SLC6A2 856/4885
US-20040122235-A1 Aryl carbonyl derivatives as therapeutic agents GCK, GCKR, PDK2 TRPA1 4024/4885HTR1A 4232/4885SLC6A2 4227/4885
US-20080119454-A1 Aryl carbonyl derivatives as therapeutic agents GCK, GCKR, PDK2 TRPA1 4024/4885HTR1A 4232/4885SLC6A2 4227/4885

“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.