SCHEMBL2835894

SCHEMBL2835894

CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3cnccc3c2=O)cc1O

nearest known ligand 0.74

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CFTR P13569 20/20 0.74
ADORA3 P0DMS8 1/20 0.74
ADRB3 P13945 1/20 0.74
TBXA2R P21731 1/20 0.74
SLC6A2 P23975 1/20 0.74
AGTR1 P30556 1/20 0.74
MC4R P32245 1/20 0.74
PTGS2 P35354 1/20 0.74
SLC6A3 Q01959 1/20 0.74

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
SCHEMBL2833198 0.85 CFTR (0.75) CFTRADORA3ADRB3TBXA2RSLC6A2
Ivacaftor SCHEMBL29379239 0.85 CFTR (1.00) CFTRADORA3ADRB3TBXA2RSLC6A2
Ivacaftor SCHEMBL351373 0.85 CFTR (1.00) CFTRADORA3ADRB3TBXA2RSLC6A2
Ivacaftor SCHEMBL29357389 0.85 CFTR (1.00) CFTRADORA3ADRB3TBXA2RSLC6A2
Ivacaftor SCHEMBL18393755 0.84 CFTR (0.98) CFTRADORA3ADRB3TBXA2RSLC6A2
Ivacaftor SCHEMBL31157966 0.84 CFTR (0.98) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2970569 0.84 CFTR (0.78) CFTRADORA3ADRB3TBXA2RSLC6A2
Ivacaftor SCHEMBL2100895 0.84 CFTR (0.98) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2970712 0.83 CFTR (0.77) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2977985 0.82 CFTR (0.78) 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 17 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2201010-B1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMA (US) 2013-11-06 EP claimed
US-8748612-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-06-10 US disclosed
US-8748612-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-06-10 US disclosed
US-8748612-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-06-10 US disclosed
EP-2201010-B1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMA (US) 2013-11-06 EP disclosed
EP-2201010-B1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMA (US) 2013-11-06 EP disclosed
US-20130178496-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED 2013-07-11 US disclosed
US-20130178496-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED 2013-07-11 US disclosed
US-8410132-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-02 US disclosed
US-8410132-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-02 US disclosed
US-8410132-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-02 US disclosed
US-20130018070-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-01-17 US disclosed
US-20130018070-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-01-17 US disclosed
US-8188283-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-05-29 US disclosed
US-8188283-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-05-29 US disclosed
US-20100261750-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-14 US disclosed
US-20100261750-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-14 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 (3 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-20130178496-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC1 CFTR 1/4885ADORA3 566/4885ADRB3 339/4885
US-20130018070-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC1 CFTR 1/4885ADORA3 566/4885ADRB3 339/4885
US-20100261750-A1 Modulators of Cystic Fibrosis Transmembrane Conductance Regulator CFTR, ABCB1, ABCC1 CFTR 1/4885ADORA3 566/4885ADRB3 339/4885

“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.