SCHEMBL2963545

SCHEMBL2963545

O=C(Nc1ccc(C(F)(F)F)c(F)c1)c1c[nH]c2ccccc2c1=O

nearest known ligand 0.82

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CFTR P13569 19/20 0.82
MAOB P27338 1/20 0.64
GABRA1 P14867 1/20 0.61
GABRB1 P18505 1/20 0.61
GABRA5 P31644 1/20 0.61
GABRA3 P34903 1/20 0.61
GABRA2 P47869 1/20 0.61
GABRB2 P47870 1/20 0.61
GABRA4 P48169 1/20 0.61
GABRA6 Q16445 1/20 0.61

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
SCHEMBL2976145 0.90 CFTR (1.00) CFTRMAOBGABRA1GABRB1GABRA5
SCHEMBL2973385 0.89 CFTR (0.80) CFTRMAOBGABRA1GABRB1GABRA5
SCHEMBL2970189 0.87 CFTR (0.80) CFTRMAOBGABRA1GABRB1GABRA5
SCHEMBL396819 0.82 CFTR (0.78) CFTRMAOBGABRA1GABRB1GABRA5
SCHEMBL394296 0.82 CFTR (0.72) CFTRMAOBGABRA1GABRB1GABRA5
SCHEMBL396587 0.82 CFTR (0.69) CFTRMAOBGABRA1GABRB1GABRA5
SCHEMBL2977385 0.82 CFTR (0.64) CFTRMAOBGABRA1GABRB1GABRA5
SCHEMBL394455 0.81 CFTR (0.68) CFTRMAOBGABRA1GABRB1GABRA5
SCHEMBL394208 0.81 CFTR (0.80) CFTRMAOBGABRA1GABRB1GABRA5
SCHEMBL2963391 0.81 CFTR (0.83) CFTRMAOB

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 12 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
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 1/4885MAOB 2865/4885GABRA1 1047/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885MAOB 2865/4885GABRA1 1047/4885
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885MAOB 2865/4885GABRA1 1047/4885
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885MAOB 2865/4885GABRA1 1047/4885

“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.