SCHEMBL396790

SCHEMBL396790

O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.74
ALDH1A1 P00352 3/20 0.74
APEX1 P27695 1/20 0.71
TXNRD1 Q16881 1/20 0.60
TXNRD3 Q86VQ6 1/20 0.60
TXNRD2 Q9NNW7 1/20 0.60
CYP1A2 P05177 2/20 0.56
GAA P10253 1/20 0.52
NPSR1 Q6W5P4 1/20 0.52
MGLL Q99685 4/20 0.49
FAAH O00519 3/20 0.49
TP53 P04637 1/20 0.49
HPGD P15428 1/20 0.49
TSHR P16473 1/20 0.49
MAPK1 P28482 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
GPR35 Q9HC97 1/20 0.49
MMP1 P03956 1/20 0.46
MMP2 P08253 1/20 0.46
MMP9 P14780 1/20 0.46

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
SCHEMBL9050843 0.85 MAPT (1.00) MAPTALDH1A1APEX1TXNRD1TXNRD3
SCHEMBL11873053 0.84 ALDH1A1 (0.60) MAPTALDH1A1APEX1TXNRD1TXNRD3
SCHEMBL30538001 0.83 APEX1 (0.69) MAPTALDH1A1APEX1CYP1A2HPGD
SCHEMBL11261243 0.83 APEX1 (0.69) MAPTALDH1A1APEX1CYP1A2GAA
SCHEMBL14235422 0.83 APEX1 (0.69) MAPTALDH1A1APEX1CYP1A2HPGD
SCHEMBL12656279 0.83 APEX1 (0.69) MAPTALDH1A1APEX1CYP1A2HPGD
SCHEMBL11794829 0.83 APEX1 (0.57) MAPTALDH1A1APEX1CYP1A2GAA
SCHEMBL9051152 0.82 MAPT (0.84) MAPTALDH1A1APEX1TXNRD1TXNRD3
SCHEMBL9049334 0.81 MAPT (0.82) MAPTALDH1A1APEX1TXNRD1TXNRD3
SCHEMBL29956685 0.81 APEX1 (0.66) MAPTALDH1A1APEX1CYP1A2NPSR1

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 151 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
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
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
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
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 US disclosed
CN-107501099-A The adjusting control agent of ATP combination cassette transporters 沃泰克斯药物股份有限公司 2017-12-22 CN 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
CN-101006076-A Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2007-07-25 CN 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
US-4328311-A USEFUL IN IMMUNOASSAY SYVA COMPANY (US) 1982-05-04 US disclosed
US-4220722-A ACYLATION, AMIDATION, SULFIDING SYVA COMPANY (US) 1980-09-02 US 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 (4 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 MAPT 4269/4885ALDH1A1 2165/4885APEX1 2271/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 MAPT 4269/4885ALDH1A1 2165/4885APEX1 2271/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 MAPT 4775/4885ALDH1A1 2651/4885APEX1 2770/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 MAPT 4847/4885ALDH1A1 2221/4885APEX1 3657/4885

“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.