SCHEMBL962673

SCHEMBL962673

O=C(O)CCC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 7/20 0.62
CYP3A4 P08684 2/20 0.62
LMNA P02545 2/20 0.62
CES2 O00748 1/20 0.62
ABCB11 O95342 1/20 0.62
ALDH1A1 P00352 1/20 0.62
CYP1A2 P05177 1/20 0.62
GLA P06280 1/20 0.62
ADORA3 P0DMS8 1/20 0.62
CHRM1 P11229 1/20 0.62
CYP2C9 P11712 1/20 0.62
ALOX15 P16050 1/20 0.62
TSHR P16473 1/20 0.62
TBXA2R P21731 1/20 0.62
AADAC P22760 1/20 0.62
MAPK1 P28482 1/20 0.62
CYP2C19 P33261 1/20 0.62
ADRA1A P35348 1/20 0.62
HTT P42858 1/20 0.62
HTR6 P50406 1/20 0.62

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
SCHEMBL22809342 0.88 AR (0.69) ARCYP3A4LMNACES2ABCB11
SCHEMBL15969825 0.87 AR (0.65) ARCYP3A4LMNACES2ABCB11
SCHEMBL6597676 0.84 AR (0.68) ARCYP3A4LMNACES2ABCB11
SCHEMBL4959126 0.84 AR (0.71) ARCYP3A4LMNACES2ABCB11
SCHEMBL4959122 0.84 AR (0.71) ARCYP3A4LMNACES2ABCB11
SCHEMBL28512437 0.83 AR (0.63) ARCYP3A4LMNACES2ABCB11
SCHEMBL11306099 0.83 AR (0.63) ARCYP3A4LMNACES2ABCB11
SCHEMBL11510684 0.81 AR (0.71) ARCYP3A4LMNACES2ABCB11
SCHEMBL14211024 0.80 KMT2A (0.58) LMNAALDH1A1CYP1A2GLATSHR
SCHEMBL4172852 0.80 TMEM97 (0.55) ARCYP3A4LMNACES2ABCB11

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 30 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-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-8614327-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-12-24 US disclosed
CN-101925603-B Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMA 2013-12-04 CN disclosed
CN-102652128-A 4-Oxo-1H-quinoline-3-carboxamides as modulators of ATP-binding cassette transporters VERTEX PHARMA 2012-08-29 CN 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-20110008259-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-13 US disclosed
CN-101925603-A The conditioning agent of cystic fibrosis transmembrane conductance regulator VERTEX PHARMA 2010-12-22 CN 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

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-20110008259-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC2 AR 3980/4885CYP3A4 2913/4885LMNA 3871/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 AR 3016/4885CYP3A4 1862/4885LMNA 2816/4885
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 AR 3016/4885CYP3A4 1862/4885LMNA 2816/4885
US-20140073653-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC4 AR 4113/4885CYP3A4 1240/4885LMNA 3419/4885

“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.