SCHEMBL961124

SCHEMBL961124

O=[N+]([O-])c1ccc(N2CCCC2)cc1C(F)(F)F

nearest known ligand 0.77

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIRT6 Q8N6T7 1/20 0.77
MAPT P10636 12/20 0.63
ALDH1A1 P00352 7/20 0.63
CYP1A2 P05177 4/20 0.63
CYP2C19 P33261 4/20 0.63
L3MBTL1 Q9Y468 1/20 0.63
LMNA P02545 4/20 0.61
HPGD P15428 2/20 0.60
HTT P42858 1/20 0.58
KMT2A Q03164 3/20 0.57
CYP2C9 P11712 3/20 0.56
CYP3A4 P08684 2/20 0.55
MEN1 O00255 2/20 0.54
SMN1; SMN2 Q16637 3/20 0.53
MAPK1 P28482 2/20 0.53
NPSR1 Q6W5P4 2/20 0.53
TP53 P04637 1/20 0.52
PGR P06401 1/20 0.52
AR P10275 1/20 0.52
CYP2D6 P10635 1/20 0.52

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
SCHEMBL28137192 0.98 SIRT6 (0.75) SIRT6MAPTALDH1A1CYP1A2CYP2C19
SCHEMBL12478451 0.98 SIRT6 (0.75) SIRT6MAPTALDH1A1CYP1A2CYP2C19
SCHEMBL29788549 0.87 SIRT6 (0.71) SIRT6MAPTALDH1A1LMNAHPGD
SCHEMBL9545373 0.87 SIRT6 (0.71) SIRT6MAPTALDH1A1CYP1A2CYP2C19
SCHEMBL4894202 0.87 SIRT6 (0.71) SIRT6MAPTALDH1A1LMNAHPGD
SCHEMBL28672888 0.87 SIRT6 (1.00) SIRT6MAPTALDH1A1CYP1A2CYP2C19
SCHEMBL13158396 0.85 SIRT6 (0.68) SIRT6MAPTALDH1A1CYP1A2CYP2C19
Hydrochloric Acid SCHEMBL9984241 0.84 SIRT6 (0.67) SIRT6MAPTALDH1A1CYP1A2CYP2C19
SCHEMBL5650814 0.83 SIRT6 (0.65) SIRT6MAPTALDH1A1CYP1A2CYP2C19
SCHEMBL4590980 0.82 SIRT6 (0.61) SIRT6MAPTALDH1A1CYP1A2CYP2C19

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 34 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9051324-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-06-09 US disclosed
US-9051324-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-06-09 US disclosed
US-9051324-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-06-09 US disclosed
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-20 US disclosed
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-20 US disclosed
US-8802700-B2 Modulators of ATP-Binding Cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-12 US disclosed
US-8802700-B2 Modulators of ATP-Binding Cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-12 US disclosed
US-20140073653-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-13 US disclosed
US-20140073653-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-13 US disclosed
US-20140073653-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-13 US disclosed
EP-2231671-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR Vertex Pharmaceuticals Incorporated (US) 2010-09-29 EP disclosed
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 US disclosed
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 US disclosed
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 US disclosed
WO-2009076593-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-06-18 WO disclosed
WO-2009076593-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-06-18 WO disclosed
US-20050288324-A1 Aromatic sulfonamides as peroxynitrite-rearrangement catalysts BLUME THORSTEN 2005-12-29 US disclosed
US-6946466-B2 Aromatic sulfonamides as peroxynitrite-rearrangement catalysts SCHERING AG (DE) 2005-09-20 US disclosed
WO-2004089882-A2 AROMATIC SULFONAMIDES AS PEROXYNITRITE-REARRANGEMENT CATALYSTS SCHERING AKTIENGESELLSCHAFT (DE) 2004-10-21 WO disclosed
US-20040204452-A1 Aromatic sulfonamides as peroxynitrite-rearrangement catalysts SCHERING AG (DE) 2004-10-14 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 (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-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 SIRT6 1638/4885MAPT 4269/4885ALDH1A1 2165/4885
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 SIRT6 1638/4885MAPT 4269/4885ALDH1A1 2165/4885
US-20050288324-A1 Aromatic sulfonamides as peroxynitrite-rearrangement catalysts SQOR, GSR, PPOX SIRT6 2023/4885MAPT 2502/4885ALDH1A1 496/4885
US-20040204452-A1 Aromatic sulfonamides as peroxynitrite-rearrangement catalysts SQOR, NOX1, GSR SIRT6 2113/4885MAPT 2315/4885ALDH1A1 391/4885
US-20140073653-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC4 SIRT6 2660/4885MAPT 4880/4885ALDH1A1 2414/4885

“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.