SCHEMBL12169352

SCHEMBL12169352

COC[C@H]1CCCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1

nearest known ligand 0.57

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 15/20 0.57
CASP7 P55210 14/20 0.57
CASP9 P55211 1/20 0.57
HSD11B1 P28845 2/20 0.57
KCNH2 Q12809 1/20 0.57
HRH3 Q9Y5N1 1/20 0.57
ALDH1A1 P00352 1/20 0.52

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
SCHEMBL12169355 1.00 CASP3 (0.57) CASP3CASP7CASP9HSD11B1KCNH2
SCHEMBL12740281 0.85 PSEN1 (0.65) HSD11B1ALDH1A1
SCHEMBL15013036 0.85 CASP3 (0.64) CASP3CASP7CASP9KCNH2HRH3
SCHEMBL12169307 0.85 CASP3 (0.64) CASP3CASP7CASP9KCNH2HRH3
SCHEMBL15013035 0.85 CASP3 (0.64) CASP3CASP7CASP9KCNH2HRH3
SCHEMBL14039396 0.84 PSEN1 (0.68) HSD11B1ALDH1A1
SCHEMBL12169368 0.84 BRD4 (0.63) HSD11B1ALDH1A1
SCHEMBL12740285 0.84 PSEN1 (0.68) HSD11B1ALDH1A1
SCHEMBL15800500 0.84 CASP3 (0.64) CASP3CASP7CASP9KCNH2HRH3
SCHEMBL8486451 0.84 CASP3 (0.60) CASP3CASP7CASP9KCNH2HRH3

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220153729-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2022-05-19 US disclosed
US-11084804-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2021-08-10 US disclosed
US-20210024505-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2021-01-28 US disclosed
US-10626111-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-04-21 US disclosed
US-20190322650-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-10-24 US disclosed
US-20170107206-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-04-20 US disclosed
US-20170107206-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-04-20 US disclosed
US-20160143898-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-05-26 US disclosed
US-9216969-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-12-22 US disclosed
US-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases VERTEX PHARMA (US) 2015-08-20 US disclosed
US-20120322798-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-20 US disclosed
US-8324207-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-04 US disclosed
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-09-13 US disclosed
US-20110172229-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-14 US disclosed
US-20110098311-A1 COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES Vertex Pharmaceuticals Incorported (US) 2011-04-28 US disclosed
US-7741321-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-06-22 US disclosed
US-7659268-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-02-09 US disclosed
US-20080306062-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2008-12-11 US disclosed
US-20080113985-A1 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED 2008-05-15 US disclosed
US-20080019915-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"); N[6-(2-hydroxymethylphenyl-1yl)-5-methylpyrimidine][(4-methoxophenyl-1-yl)cyclopopyl]-amide; genetic disorders; respiratory system disorders, cystic fibrosis, hereditary emphysema and hemochromatosis, coagulation-fibrinolysis VERTEX PHARMACEUTICALS INCORPORATED 2008-01-24 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 (15 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-20190322650-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CASP3 4657/4885CASP7 4768/4885CASP9 4231/4885
US-20160143898-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CASP3 4657/4885CASP7 4768/4885CASP9 4231/4885
US-20110098311-A1 COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES CFTR, SLC26A4, ABCB11 CASP3 4411/4885CASP7 4243/4885CASP9 3831/4885
US-20080019915-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"); N[6-(2-hydroxymethylphenyl-1yl)-5-methylpyrimidine][(4-methoxophenyl-1-yl)cyclopopyl]-amide; genetic disorders; respiratory system disorders, cystic fibrosis, hereditary emphysema and hemochromatosis, coagulation-fibrinolysis CFTR, ABCC8, ABCB1 CASP3 3810/4885CASP7 4265/4885CASP9 2639/4885
US-20120322798-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CASP3 4565/4885CASP7 4715/4885CASP9 4005/4885
US-20210024505-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CASP3 4657/4885CASP7 4768/4885CASP9 4231/4885
US-11084804-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CASP3 4657/4885CASP7 4768/4885CASP9 4231/4885
US-20110172229-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CASP3 4657/4885CASP7 4768/4885CASP9 4231/4885
US-20220153729-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CASP3 4657/4885CASP7 4768/4885CASP9 4231/4885
US-20080113985-A1 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CASP3 4657/4885CASP7 4768/4885CASP9 4231/4885
US-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases CFTR, SLC26A4, ABCB11 CASP3 4411/4885CASP7 4243/4885CASP9 3831/4885
US-20080306062-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CASP3 4657/4885CASP7 4768/4885CASP9 4231/4885
US-10626111-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CASP3 4565/4885CASP7 4715/4885CASP9 4005/4885
US-20170107206-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CASP3 4657/4885CASP7 4768/4885CASP9 4231/4885
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 CASP3 4657/4885CASP7 4768/4885CASP9 4231/4885

“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.