SCHEMBL396136

SCHEMBL396136

CC(C)(CNC(=O)O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.49
POLB P06746 3/20 0.49
MAPT P10636 3/20 0.45
KDM4E B2RXH2 1/20 0.45
NPC1 O15118 4/20 0.43
RAB9A P51151 3/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
TAAR1 Q96RJ0 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
ACHE P22303 1/20 0.43
HSD17B10 Q99714 1/20 0.43
HPGD P15428 1/20 0.43
HTT P42858 1/20 0.43
MAPK1 P28482 1/20 0.42
LMNA P02545 1/20 0.42
MEN1 O00255 1/20 0.42
MITF O75030 1/20 0.42
KMT2A Q03164 1/20 0.42
GLA P06280 1/20 0.41
HSD11B1 P28845 1/20 0.41

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
SCHEMBL14348621 0.84 ALDH1A1 (0.56) ALDH1A1POLBMAPTKDM4ENPC1
SCHEMBL397073 0.82 ALDH1A1 (0.48) ALDH1A1POLBMAPTKDM4ENPC1
SCHEMBL12520482 0.82 ALDH1A1 (0.45) ALDH1A1POLBMAPTKDM4ENPC1
SCHEMBL21008398 0.82 ALDH1A1 (0.50) ALDH1A1POLBMAPTKDM4ERAB9A
SCHEMBL12693811 0.80 ALDH1A1 (0.46) ALDH1A1POLBMAPTKDM4ENPC1
SCHEMBL6202390 0.79 ALDH1A1 (0.49) ALDH1A1POLBMAPTKDM4ETDP1
SCHEMBL3112777 0.78 CYP2C19 (0.47) MAPTTAAR1KMT2A
SCHEMBL2001315 0.78 MAPT (0.50) ALDH1A1POLBMAPTKDM4ENPC1
SCHEMBL6566593 0.77 ALDH1A1 (0.46) ALDH1A1POLBMAPTKDM4ENPC1
SCHEMBL398885 0.77 EPHX2 (0.46) MAPTKDM4ENPC1RAB9A

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 56 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-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases VERTEX PHARMA (US) 2015-08-20 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
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
EP-1773816-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2007-04-18 EP 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
WO-2006002421-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2006-01-05 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 (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 ALDH1A1 2165/4885POLB 1445/4885MAPT 4269/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885POLB 1445/4885MAPT 4269/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885POLB 1445/4885MAPT 4269/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885POLB 1445/4885MAPT 4269/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885POLB 1445/4885MAPT 4269/4885
US-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases CFTR, SLC26A4, ABCB11 ALDH1A1 2535/4885POLB 3770/4885MAPT 4731/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885POLB 1445/4885MAPT 4269/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 ALDH1A1 2651/4885POLB 2563/4885MAPT 4775/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 ALDH1A1 2221/4885POLB 2384/4885MAPT 4847/4885

“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.