SCHEMBL13232017

SCHEMBL13232017

CN(C)Cc1noc(-c2ccccc2[N+](=O)[O-])n1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 0.52
ALDH1A1 P00352 4/20 0.52
NPC1 O15118 3/20 0.52
RAB9A P51151 3/20 0.52
KMT2A Q03164 2/20 0.52
ABCB1 P08183 1/20 0.52
ABCG2 Q9UNQ0 1/20 0.52
KDM4E B2RXH2 1/20 0.47
L3MBTL1 Q9Y468 2/20 0.44
MEN1 O00255 1/20 0.43
F2 P00734 1/20 0.43
C1R P00736 1/20 0.43
HPGD P15428 1/20 0.43
NFKB1 P19838 1/20 0.43
NFKB2 Q00653 1/20 0.43
RELA Q04206 1/20 0.43
MAPK1 P28482 2/20 0.42
TP53 P04637 4/20 0.41
POLB P06746 2/20 0.41
TDP1 Q9NUW8 3/20 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
SCHEMBL2566157 0.84 MAPT (0.42) MAPTALDH1A1NPC1RAB9AKMT2A
SCHEMBL6367373 0.77 MAPT (0.59) MAPTALDH1A1NPC1RAB9AKMT2A
SCHEMBL13232016 0.76 L3MBTL1 (0.44) MAPTALDH1A1NPC1RAB9AKMT2A
SCHEMBL14600789 0.74 MAPT (0.55) MAPTALDH1A1NPC1RAB9AKMT2A
SCHEMBL10552846 0.74 MAPT (0.55) MAPTALDH1A1NPC1RAB9AKMT2A
SCHEMBL8825191 0.70 MAPT (0.48) MAPTALDH1A1NPC1RAB9AKMT2A
SCHEMBL5959914 0.69 NPC1 (0.63) MAPTALDH1A1NPC1RAB9AKMT2A
SCHEMBL11477671 0.68 RAB9A (0.61) MAPTALDH1A1NPC1RAB9AKMT2A
SCHEMBL2572258 0.68 MAPT (0.43) MAPTALDH1A1NPC1RAB9AKMT2A
SCHEMBL2458286 0.68 MAPK1 (0.78) MAPTALDH1A1NPC1RAB9AKMT2A

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2382197-B1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMA (US) 2016-10-05 EP disclosed
US-8999976-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-04-07 US disclosed
US-8999976-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-04-07 US disclosed
US-8633189-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 US disclosed
US-8633189-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 US disclosed
US-20130196983-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-08-01 US disclosed
US-20130196983-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-08-01 US disclosed
US-8367660-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-02-05 US disclosed
US-8367660-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-02-05 US disclosed
US-20100168094-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-01 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 (2 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-20130196983-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC2 MAPT 4860/4885ALDH1A1 3054/4885NPC1 64/4885
US-20100168094-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC2 MAPT 4860/4885ALDH1A1 3054/4885NPC1 64/4885

“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.