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Sugi Predict / Compounds / SCHEMBL398901

SCHEMBL398901

SCHEMBL398901

CCOC(=O)CN(C)C(=O)CN(C)C(=O)OC(C)(C)C

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CA12 O43570 1/20 0.50
▸ CA1 P00915 1/20 0.50
▸ CA2 P00918 1/20 0.50
▸ CA9 Q16790 1/20 0.50
▸ NFKB1 P19838 1/20 0.37
▸ NFKB2 Q00653 1/20 0.37
▸ RELA Q04206 1/20 0.37
▸ GAA P10253 3/20 0.36
▸ MGAM O43451 1/20 0.36
▸ SI P14410 1/20 0.36
▸ MGAM2 Q2M2H8 1/20 0.36
▸ CYP1A2 P05177 2/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ HTT P42858 1/20 0.35
▸ ALDH1A1 P00352 4/20 0.34
▸ TRPA1 O75762 1/20 0.34
▸ HDAC6 Q9UBN7 2/20 0.34
▸ HDAC1 Q13547 1/20 0.34
▸ HDAC2 Q92769 1/20 0.34

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
SCHEMBL5001089 0.95 CA12 (0.55) CA12CA1CA2CA9NFKB1
SCHEMBL22971024 0.89 CA12 (0.49) CA12CA1CA2CA9NFKB1
SCHEMBL21070174 0.85 KDM4E (0.37) CA12CA1CA2CA9HTT
SCHEMBL21071237 0.85 KDM4E (0.37) CA12CA1CA2CA9HTT
SCHEMBL5642231 0.82 GAA (0.44) CA12CA1CA2CA9NFKB1
SCHEMBL25134161 0.81 MVD (0.39) NFKB1NFKB2RELAHDAC6HDAC1
SCHEMBL21069315 0.81 MVD (0.39) NFKB1NFKB2RELAHDAC6HDAC1
SCHEMBL25133621 0.81 MVD (0.39) NFKB1NFKB2RELAHDAC6HDAC1
SCHEMBL14311330 0.81 CA12 (0.38) CA12CA1CA2CA9NFKB1
SCHEMBL397071 0.81 MVD (0.39) NFKB1NFKB2RELAHDAC6HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-116813696-A Tadalafil process impurity and preparation method thereof 南京华威医药科技集团有限公司 2023-09-29 — — CN disclosed
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
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
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
EP-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 — — EP disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 — — EP disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 — — 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
CN-101006076-A Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2007-07-25 — — CN disclosed
WO-2007075946-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-07-05 — — WO disclosed
EP-1784393-A1 QUINAZOLINES USEFUL AS MODULATORS OF ION CHANNELS Vertex Pharmaceuticals Incorporated (US) 2007-05-16 — — EP disclosed
EP-1773816-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2007-04-18 — — EP disclosed
US-20060173018-A1 Quinazolines useful as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2006-08-03 — — US 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-2006028904-A1 QUINAZOLINES USEFUL AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2006-03-16 — — WO 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 (5 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 CA12 4689/4885CA1 4872/4885CA2 2330/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 CA12 4689/4885CA1 4872/4885CA2 2330/4885
US-20060173018-A1 Quinazolines useful as modulators of ion channels KCNQ1, KCNQ2, KCNN3 CA12 3287/4885CA1 1413/4885CA2 222/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 CA12 4221/4885CA1 4859/4885CA2 1585/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 CA12 3956/4885CA1 4861/4885CA2 1504/4885

“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.