SCHEMBL960676

SCHEMBL960676

O=C(Nc1ccc(N2CCCC2)cc1C(F)(F)F)c1c[nH]c2ccnn2c1=O

nearest known ligand 0.44

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
FLT3 P36888 10/20 0.44
WDR5 P61964 6/20 0.41
ITK Q08881 3/20 0.39
AURKA O14965 1/20 0.38
KIT P10721 1/20 0.38
SRC P12931 1/20 0.38
TTK P33981 1/20 0.38
AURKB Q96GD4 1/20 0.38
INCENP Q9NQS7 1/20 0.38
TRPV1 Q8NER1 2/20 0.38

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
SCHEMBL964007 0.77 CFTR (0.47) WDR5
SCHEMBL2840857 0.76 TRPV1 (0.46) FLT3WDR5ITKAURKAKIT
SCHEMBL2832397 0.76 TRPV1 (0.48) FLT3WDR5ITKAURKAKIT
SCHEMBL2976917 0.76 CFTR (0.60)
SCHEMBL2978371 0.75 CFTR (0.59) TRPV1
SCHEMBL2979084 0.74 ALDH1A1 (0.53) WDR5TRPV1
SCHEMBL2971555 0.74 CFTR (0.60)
SCHEMBL964016 0.71 WDR5 (0.41) FLT3WDR5
SCHEMBL962324 0.71 CFTR (0.55) FLT3WDR5ITKKITSRC
SCHEMBL2971596 0.70 CFTR (0.58) FLT3

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 11 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
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 FLT3 3605/4885WDR5 3837/4885ITK 4506/4885
US-20140073653-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC4 FLT3 3477/4885WDR5 3608/4885ITK 4043/4885

“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.