SCHEMBL398173

SCHEMBL398173

CC(C)(C)c1ccc([N+](=O)[O-])cc1CNC(=O)O

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 5/20 0.43
KMT2A Q03164 5/20 0.43
HTT P42858 3/20 0.43
L3MBTL1 Q9Y468 3/20 0.43
CRHBP P24387 2/20 0.43
CRHR2 Q13324 2/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
GALR3 O60755 1/20 0.43
HPGD P15428 2/20 0.42
ALDH1A1 P00352 4/20 0.42
MAPT P10636 3/20 0.42
THRB P10828 2/20 0.42
ITGA4 P13612 2/20 0.42
ITGB7 P26010 2/20 0.42
POLB P06746 2/20 0.41
GAA P10253 2/20 0.41
GLA P06280 1/20 0.41
CYP1A2 P05177 2/20 0.41
TDP1 Q9NUW8 2/20 0.40
CYP3A4 P08684 1/20 0.40

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
SCHEMBL399470 0.84 ALOX5 (0.47) MEN1KMT2AHTTL3MBTL1CRHBP
SCHEMBL14894262 0.80 ALDH1A1 (0.51) MEN1KMT2ACRHBPCRHR2ALDH1A1
SCHEMBL26635156 0.79 MEN1 (0.46) MEN1KMT2AHTTL3MBTL1SMN1; SMN2
SCHEMBL395408 0.78 NR1H4 (0.47) KMT2AHPGDALDH1A1MAPTGAA
SCHEMBL6978105 0.78 ALDH1A1 (0.57) MEN1KMT2AHTTL3MBTL1CRHBP
SCHEMBL394626 0.76 HTT (0.46) MEN1KMT2AHTTL3MBTL1SMN1; SMN2
SCHEMBL20582641 0.75 HTT (0.53) MEN1KMT2AHTTL3MBTL1CRHBP
SCHEMBL2543328 0.75 CYP19A1 (0.50) MEN1KMT2AHTTL3MBTL1CRHBP
SCHEMBL28542850 0.74 POLB (0.45) MEN1KMT2AHTTL3MBTL1SMN1; SMN2
SCHEMBL394897 0.73 ALDH1A1 (0.58) MEN1KMT2AHTTL3MBTL1SMN1; SMN2

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 54 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-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
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 (11 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 MEN1 4698/4885KMT2A 4245/4885HTT 1579/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 MEN1 4698/4885KMT2A 4245/4885HTT 1579/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 MEN1 4698/4885KMT2A 4245/4885HTT 1579/4885
US-20110098311-A1 COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES CFTR, SLC26A4, ABCB11 MEN1 3122/4885KMT2A 4359/4885HTT 2063/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 MEN1 4698/4885KMT2A 4245/4885HTT 1579/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 MEN1 4698/4885KMT2A 4245/4885HTT 1579/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 MEN1 4698/4885KMT2A 4245/4885HTT 1579/4885
US-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases CFTR, SLC26A4, ABCB11 MEN1 3122/4885KMT2A 4359/4885HTT 2063/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 MEN1 4698/4885KMT2A 4245/4885HTT 1579/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 MEN1 4778/4885KMT2A 4546/4885HTT 3305/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 MEN1 4791/4885KMT2A 4510/4885HTT 3118/4885

“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.