SCHEMBL959588

SCHEMBL959588

CC(C)(C)c1c[nH]c2cc(NC(=O)c3c[nH]c4ccnn4c3=O)ccc12

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CFTR P13569 13/20 0.60
MET P08581 1/20 0.38
ALDH1A1 P00352 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2C9 P11712 1/20 0.37
HPGD P15428 1/20 0.37
CYP2C19 P33261 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
ADORA3 P0DMS8 1/20 0.37
ADRB3 P13945 1/20 0.37
TBXA2R P21731 1/20 0.37
SLC6A2 P23975 1/20 0.37
AGTR1 P30556 1/20 0.37
MC4R P32245 1/20 0.37
PTGS2 P35354 1/20 0.37
SLC6A3 Q01959 1/20 0.37
GABRA1 P14867 1/20 0.37
GABRB1 P18505 1/20 0.37
GABRA5 P31644 1/20 0.37
GABRA3 P34903 1/20 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
SCHEMBL963439 0.78 CFTR (0.57) CFTRALDH1A1ADORA3ADRB3TBXA2R
SCHEMBL962324 0.77 CFTR (0.55) CFTRMETADORA3ADRB3TBXA2R
SCHEMBL961228 0.76 CFTR (0.59) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL397545 0.75 CFTR (1.00) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL13229679 0.74 CFTR (0.68) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL2979966 0.74 CFTR (0.74) CFTRADORA3ADRB3TBXA2RSLC6A2
SCHEMBL14780619 0.73 CFTR (0.69) CFTRCYP3A4ADORA3ADRB3TBXA2R
SCHEMBL2974593 0.73 CFTR (0.76) CFTRALDH1A1ADORA3ADRB3TBXA2R
SCHEMBL15304158 0.72 BRD4 (0.36)
SCHEMBL962148 0.72 CFTR (0.49) CFTRGABRA1GABRB1GABRA5GABRA3

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-9051324-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-06-09 US claimed
US-20140073653-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-13 US claimed
US-8552006-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-10-08 US claimed
EP-2231671-B1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMA (US) 2013-04-24 EP claimed
US-20110008259-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-13 US claimed
EP-2231671-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR Vertex Pharmaceuticals Incorporated (US) 2010-09-29 EP claimed
WO-2009076593-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-06-18 WO claimed
US-9051324-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-06-09 US disclosed
US-9051324-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-06-09 US disclosed
US-20140073653-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-13 US disclosed
US-20140073653-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-03-13 US disclosed
US-8552006-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-10-08 US disclosed
US-8552006-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-10-08 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 (2 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-20110008259-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC2 CFTR 1/4885MET 850/4885ALDH1A1 3054/4885
US-20140073653-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC4 CFTR 1/4885MET 1440/4885ALDH1A1 2414/4885

“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.