SCHEMBL396833

SCHEMBL396833

CC(C)(C)c1cc(C(C)(C)C)c(O)c(O)c1N

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 4/20 0.52
CA1 P00915 2/20 0.52
SMN1; SMN2 Q16637 4/20 0.50
ALDH1A1 P00352 3/20 0.50
POLB P06746 1/20 0.50
TYR P14679 1/20 0.50
GLRA3 O75311 1/20 0.48
GLRB P48167 1/20 0.48
CYP1A2 P05177 2/20 0.45
MAPT P10636 2/20 0.45
ALOX15 P16050 2/20 0.45
CYP2C9 P11712 1/20 0.45
CYP2C19 P33261 1/20 0.45
HPN P05981 1/20 0.45
SIRT5 Q9NXA8 1/20 0.45
KDM4E B2RXH2 1/20 0.44
ATP2A2 P16615 1/20 0.44
ATP2A3 Q93084 1/20 0.44
PTGS1 P23219 1/20 0.43
PTGS2 P35354 1/20 0.43

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
SCHEMBL20657093 0.82 CA2 (0.65) CA2CA1SMN1; SMN2ALDH1A1POLB
SCHEMBL28543265 0.79 ALDH1A1 (0.54) CA2CA1SMN1; SMN2ALDH1A1POLB
SCHEMBL11997481 0.77 CA2 (0.43) CA2CA1SMN1; SMN2ALDH1A1POLB
SCHEMBL12694103 0.76 CA2 (0.42) CA2CA1SMN1; SMN2ALDH1A1POLB
SCHEMBL28149885 0.75 ALDH1A1 (0.50) CA2CA1SMN1; SMN2ALDH1A1POLB
SCHEMBL2802734 0.75 CA2 (0.64) CA2CA1SMN1; SMN2ALDH1A1POLB
SCHEMBL29462687 0.74 CA2 (0.62) CA2CA1SMN1; SMN2ALDH1A1POLB
Hydrochloric Acid SCHEMBL3837878 0.73 CA2 (0.61) CA2CA1SMN1; SMN2ALDH1A1POLB
SCHEMBL16383545 0.73 SMN1; SMN2 (0.58) CA2CA1SMN1; SMN2ALDH1A1POLB
SCHEMBL1983781 0.73 CYP2C9 (0.52) CA2CA1SMN1; SMN2ALDH1A1POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107501099-B Modulators of ATP-binding cassette transporters 沃泰克斯药物股份有限公司 2021-03-19 CN disclosed
EP-3705477-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2020-09-09 EP disclosed
EP-3705477-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2020-09-09 EP disclosed
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 US disclosed
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 US disclosed
EP-3216787-B1 INTERMEDIATES FOR THE PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2020-02-19 EP disclosed
EP-3216787-B1 INTERMEDIATES FOR THE PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2020-02-19 EP disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 US disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 US disclosed
EP-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 EP disclosed
US-7495103-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-24 US disclosed
EP-1974212-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH Vertex Pharmaceuticals Incorporated (US) 2008-10-01 EP disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
WO-2007075946-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-07-05 WO disclosed
WO-2007075946-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-07-05 WO disclosed
EP-1773816-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2007-04-18 EP disclosed
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders VERTEX PHARMACEUTICALS INCORPORATED 2006-04-06 US disclosed
WO-2006002421-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2006-01-05 WO 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-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 CA2 2330/4885CA1 4872/4885SMN1; SMN2 4837/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CA2 2330/4885CA1 4872/4885SMN1; SMN2 4837/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 CA2 1585/4885CA1 4859/4885SMN1; SMN2 4860/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 CA2 1504/4885CA1 4861/4885SMN1; SMN2 4740/4885

“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.