SCHEMBL2979484

SCHEMBL2979484

O=C(Nc1ccc2cc(C(F)(F)F)[nH]c2c1)c1c[nH]c2cccc(O)c2c1=O

nearest known ligand 0.50

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CFTR P13569 17/20 0.50
GABRA1 P14867 1/20 0.50
GABRB1 P18505 1/20 0.50
GABRA5 P31644 1/20 0.50
GABRA3 P34903 1/20 0.50
GABRA2 P47869 1/20 0.50
GABRB2 P47870 1/20 0.50
GABRA4 P48169 1/20 0.50
GABRA6 Q16445 1/20 0.50
MAOB P27338 1/20 0.42
ESR1 P03372 1/20 0.41

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
SCHEMBL2968761 0.85 CFTR (0.70) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL395346 0.83 CFTR (0.71) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL2976144 0.83 CFTR (0.60) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL2969007 0.81 P2RX1 (0.53) CFTR
SCHEMBL2971760 0.79 CFTR (0.53) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL2052474 0.78 CFTR (0.73) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL2979468 0.77 CFTR (0.61) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL2978096 0.76 CFTR (0.75) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL2979966 0.76 CFTR (0.74) CFTRGABRA1GABRB1GABRA5GABRA3
SCHEMBL2979146 0.75 TMPRSS4 (0.58) CFTR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8802700-B2 Modulators of ATP-Binding Cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-12 US claimed
US-8614327-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-12-24 US claimed
US-20130165442-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-27 US claimed
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-06 US claimed
WO-2011072241-A9 4-OXO-1H-QUINOLINE-3-CARBOXAMIDES AS MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-14 WO claimed
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 US claimed
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-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-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-06 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 CFTR 1/4885GABRA1 1047/4885GABRB1 306/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885GABRA1 1047/4885GABRB1 306/4885
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885GABRA1 1047/4885GABRB1 306/4885
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885GABRA1 1047/4885GABRB1 306/4885

“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.