SCHEMBL2966484

SCHEMBL2966484

CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3cccc(N)c3c2=O)cc1O

nearest known ligand 0.71

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CFTR P13569 20/20 0.71
ADORA3 P0DMS8 1/20 0.71
ADRB3 P13945 1/20 0.71
TBXA2R P21731 1/20 0.71
SLC6A2 P23975 1/20 0.71
AGTR1 P30556 1/20 0.71
MC4R P32245 1/20 0.71
PTGS2 P35354 1/20 0.71
SLC6A3 Q01959 1/20 0.71

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
SCHEMBL399230 0.91 CFTR (0.75) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2052038 0.89 CFTR (0.72) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2978729 0.88 CFTR (0.71) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2054096 0.88 CFTR (0.71) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2970146 0.87 CFTR (0.74) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2974545 0.85 CFTR (0.77) CFTRADORA3ADRB3TBXA2RSLC6A2
Ivacaftor SCHEMBL29379239 0.83 CFTR (1.00) CFTRADORA3ADRB3TBXA2RSLC6A2
Ivacaftor SCHEMBL29357389 0.83 CFTR (1.00) CFTRADORA3ADRB3TBXA2RSLC6A2
Ivacaftor SCHEMBL351373 0.83 CFTR (1.00) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2978849 0.82 CFTR (0.63) CFTRADORA3ADRB3TBXA2RSLC6A2

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 25 patents — showing the first 20. 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-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-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-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
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-06 US 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-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 CFTR 1/4885ADORA3 284/4885ADRB3 290/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CFTR 1/4885ADORA3 284/4885ADRB3 290/4885
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885ADORA3 284/4885ADRB3 290/4885
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CFTR 1/4885ADORA3 284/4885ADRB3 290/4885

“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.