SCHEMBL2013356

SCHEMBL2013356

O=[N+]([O-])c1cc(OCc2ccccc2)c(C2CCCCC2)cc1C(F)(F)F

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.43
MRGPRX4 Q96LA9 2/20 0.41
PTGDR2 Q9Y5Y4 1/20 0.41
TMEM97 Q5BJF2 4/20 0.40
ALOX5AP P20292 1/20 0.39
FEN1 P39748 1/20 0.39
HTR1A P08908 1/20 0.39
SLC6A2 P23975 1/20 0.39
SLC6A4 P31645 1/20 0.39
SLC6A3 Q01959 1/20 0.39
PTGES O14684 1/20 0.38
CYP19A1 P11511 1/20 0.38
CYP11B1 P15538 1/20 0.38
CYP11B2 P19099 1/20 0.38
CTSV O60911 2/20 0.38
CTSL P07711 2/20 0.38
MEN1 O00255 1/20 0.38
MAPT P10636 1/20 0.38
KMT2A Q03164 1/20 0.38
AR P10275 2/20 0.37

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
SCHEMBL2570775 0.99 POLB (0.43) POLBMRGPRX4PTGDR2TMEM97ALOX5AP
SCHEMBL15070952 0.92 POLB (0.41) POLBMRGPRX4PTGDR2ALOX5APFEN1
SCHEMBL2015608 0.84 POLB (0.45) POLBPTGDR2ALOX5APFEN1HTR1A
SCHEMBL2566214 0.82 POLB (0.46) POLBPTGDR2ALOX5APFEN1HTR1A
SCHEMBL15148501 0.82 POLB (0.46) POLBALOX5APFEN1HTR1ASLC6A2
SCHEMBL2034572 0.81 ALOX5AP (0.47) MRGPRX4PTGDR2ALOX5APFEN1HTR1A
SCHEMBL2569343 0.80 ALOX5AP (0.48) MRGPRX4PTGDR2ALOX5APFEN1HTR1A
SCHEMBL13262377 0.79 HTR2A (0.40) POLBPTGDR2MEN1MAPTKMT2A
SCHEMBL394870 0.78 MEN1 (0.47) POLBMRGPRX4ALOX5APHTR1APTGES
SCHEMBL21629482 0.75 MEN1 (0.45) POLBMRGPRX4HTR1APTGESCYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-8614327-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-12-24 US disclosed
US-20130165442-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-27 US disclosed
US-8354427-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICAL INCORPORATED (US) 2013-01-15 US disclosed
US-8354427-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICAL INCORPORATED (US) 2013-01-15 US disclosed
US-8354427-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICAL INCORPORATED (US) 2013-01-15 US disclosed
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-06 US disclosed
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-06 US disclosed
EP-2509954-A1 4 -OXO- 1H -QUINOLINE- 3 - CARBOXAMIDES AS MODULATORS OF ATP -BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2012-10-17 EP 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
WO-2011072241-A1 4 -OXO- IH -QUINOLINE- 3 - CARBOXAMIDES AS MODULATORS OF ATP -BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-16 WO 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

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-20130165442-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 POLB 1445/4885MRGPRX4 745/4885PTGDR2 2134/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 POLB 1445/4885MRGPRX4 745/4885PTGDR2 2134/4885
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 POLB 1445/4885MRGPRX4 745/4885PTGDR2 2134/4885
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 POLB 1445/4885MRGPRX4 745/4885PTGDR2 2134/4885

“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.