Sugi Predict

Sugi Predict / Compounds / SCHEMBL3983709

SCHEMBL3983709

SCHEMBL3983709

CC(C)(C)c1cc(Br)c([N+](=O)[O-])cc1OC(=O)Oc1cc([N+](=O)[O-])c(Br)cc1C(C)(C)C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 7/20 0.38
▸ TSHR P16473 1/20 0.38
▸ TDP1 Q9NUW8 1/20 0.38
▸ MAPT P10636 3/20 0.38
▸ GAA P10253 1/20 0.38
▸ HTT P42858 3/20 0.38
▸ MEN1 O00255 2/20 0.38
▸ KMT2A Q03164 2/20 0.38
▸ SMN1; SMN2 Q16637 2/20 0.38
▸ GALR3 O60755 1/20 0.38
▸ L3MBTL1 Q9Y468 1/20 0.38
▸ CYP2D6 P10635 1/20 0.36
▸ NPSR1 Q6W5P4 2/20 0.35
▸ NR1H4 Q96RI1 2/20 0.35
▸ GPR35 Q9HC97 1/20 0.35
▸ PTGDR2 Q9Y5Y4 1/20 0.35
▸ ABCB1 P08183 1/20 0.34
▸ ABCC1 P33527 1/20 0.34
▸ NPC1 O15118 1/20 0.34
▸ GLA P06280 1/20 0.34

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
SCHEMBL396929 0.93 ALDH1A1 (0.39) ALDH1A1TSHRTDP1MAPTGAA
SCHEMBL3983716 0.90 ALDH1A1 (0.38) ALDH1A1TSHRTDP1MAPTGAA
SCHEMBL3983714 0.90 ALDH1A1 (0.38) ALDH1A1TSHRTDP1MAPTGAA
SCHEMBL16217686 0.90 KMT2A (0.39) ALDH1A1TSHRTDP1MAPTKMT2A
SCHEMBL21629536 0.84 MAPT (0.37) ALDH1A1MAPTGAAHTTMEN1
SCHEMBL395626 0.83 ALDH1A1 (0.48) ALDH1A1TSHRTDP1MAPTHTT
SCHEMBL377141 0.82 CUL4A (0.40) ALDH1A1TSHRTDP1MAPTGAA
SCHEMBL395029 0.79 ALDH1A1 (0.41) ALDH1A1TSHRTDP1MAPTHTT
SCHEMBL29551353 0.79 ALDH1A1 (0.41) ALDH1A1TSHRTDP1MAPTHTT
SCHEMBL17030192 0.78 ALDH1A1 (0.38) ALDH1A1TSHRTDP1MAPTGAA

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 41 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-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
WO-2011072241-A9 4-OXO-1H-QUINOLINE-3-CARBOXAMIDES AS MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-14 — — WO 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 (7 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 2165/4885TSHR 2753/4885TDP1 4130/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885TSHR 2753/4885TDP1 4130/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885TSHR 2753/4885TDP1 4130/4885
US-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases CFTR, SLC26A4, ABCB11 ALDH1A1 2535/4885TSHR 3893/4885TDP1 4520/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885TSHR 2753/4885TDP1 4130/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 ALDH1A1 2651/4885TSHR 2802/4885TDP1 4702/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 ALDH1A1 2221/4885TSHR 2315/4885TDP1 4307/4885

“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.