SCHEMBL398154

SCHEMBL398154

COC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1Cl

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CUL4A Q13619 1/20 0.40
LMNA P02545 3/20 0.40
ALDH1A1 P00352 4/20 0.39
NPSR1 Q6W5P4 3/20 0.39
TDP1 Q9NUW8 2/20 0.39
TSHR P16473 1/20 0.39
NR1H4 Q96RI1 2/20 0.39
HTT P42858 2/20 0.37
MAPT P10636 2/20 0.37
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
GPR55 Q9Y2T6 1/20 0.37
POLB P06746 1/20 0.37
HPGD P15428 3/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
MEN1 O00255 1/20 0.36
KMT2A Q03164 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
SCHEMBL11963432 0.91 ALDH1A1 (0.43) CUL4ALMNAALDH1A1NPSR1TDP1
SCHEMBL29551353 0.87 ALDH1A1 (0.41) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL395029 0.87 ALDH1A1 (0.41) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL9814277 0.84 CUL4A (0.45) CUL4ALMNAALDH1A1TDP1HTT
SCHEMBL377141 0.84 CUL4A (0.40) CUL4AALDH1A1NPSR1TDP1TSHR
SCHEMBL22408769 0.82 ALDH1A1 (0.37) ALDH1A1NPSR1TDP1TSHRNR1H4
SCHEMBL2030437 0.81 CUL4A (0.42) CUL4ALMNAALDH1A1TDP1HTT
SCHEMBL19393806 0.81 HTT (0.40) LMNAALDH1A1NPSR1TDP1TSHR
SCHEMBL12000930 0.81 ALDH1A1 (0.39) LMNAALDH1A1NPSR1TDP1TSHR
SCHEMBL770031 0.81 ALDH1A1 (0.36) ALDH1A1NPSR1TDP1TSHRHTT

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 126 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-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
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-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
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US 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
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 (5 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 CUL4A 1078/4885LMNA 2816/4885ALDH1A1 2165/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CUL4A 1078/4885LMNA 2816/4885ALDH1A1 2165/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CUL4A 1078/4885LMNA 2816/4885ALDH1A1 2165/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 CUL4A 2513/4885LMNA 3399/4885ALDH1A1 2651/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 CUL4A 1743/4885LMNA 3499/4885ALDH1A1 2221/4885

“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.