SCHEMBL1045964

SCHEMBL1045964

CC(C)(C)c1cc2c(cc1O)CCCC2

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 8/20 0.58
▸ ALOX15 P16050 5/20 0.58
▸ SMN1; SMN2 Q16637 3/20 0.58
▸ KDM4E B2RXH2 2/20 0.58
▸ MAPT P10636 2/20 0.58
▸ CYP1A2 P05177 1/20 0.58
▸ ATP2A2 P16615 1/20 0.58
▸ ATP2A3 Q93084 1/20 0.58
▸ TP53 P04637 4/20 0.48
▸ HPGD P15428 3/20 0.48
▸ LMNA P02545 2/20 0.48
▸ CYP3A4 P08684 2/20 0.48
▸ PKM P14618 2/20 0.48
▸ MEN1 O00255 1/20 0.48
▸ GAA P10253 1/20 0.48
▸ KMT2A Q03164 1/20 0.48
▸ L3MBTL1 Q9Y468 1/20 0.48
▸ TYR P14679 2/20 0.43
▸ CYP2C9 P11712 2/20 0.43
▸ NR1I2 O75469 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
SCHEMBL2788382 0.96 ALDH1A1 (0.58) ALDH1A1ALOX15SMN1; SMN2KDM4EMAPT
SCHEMBL25946999 0.76 MAOA (0.49) ALDH1A1ALOX15SMN1; SMN2KDM4EMAPT
SCHEMBL38604 0.75 ALOX15 (1.00) ALDH1A1ALOX15SMN1; SMN2KDM4EMAPT
SCHEMBL6568351 0.75 MAPT (0.67) ALDH1A1ALOX15KDM4EMAPTPKM
SCHEMBL11977464 0.74 HPGD (0.34) ALDH1A1ALOX15SMN1; SMN2KDM4EMAPT
SCHEMBL19398843 0.74 HPGD (0.34) ALDH1A1ALOX15SMN1; SMN2KDM4EMAPT
Methane SCHEMBL28686923 0.73 ALOX15 (0.94) ALDH1A1ALOX15SMN1; SMN2KDM4EMAPT
SCHEMBL31310910 0.73 ALOX15 (0.94) ALDH1A1ALOX15SMN1; SMN2KDM4EMAPT
SCHEMBL67854 0.73 ALOX15 (0.82) ALDH1A1ALOX15SMN1; SMN2KDM4EMAPT
SCHEMBL19398834 0.72 LMNA (0.52) ALDH1A1ALOX15SMN1; SMN2KDM4EMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 — — US disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 — — US disclosed
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-03 — — US disclosed
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2015-11-05 — — US disclosed
US-20150293078-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED 2015-10-15 — — US disclosed
US-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases VERTEX PHARMA (US) 2015-08-20 — — US disclosed
US-20150150879-A2 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases VERTEX PHARMACEUTICALS INCORPORATED 2015-06-04 — — US disclosed
US-20150065487-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2015-03-05 — — US disclosed
US-20150031722-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2015-01-29 — — US disclosed
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-20 — — US disclosed
US-7495103-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-24 — — US disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 — — US disclosed
EP-1881961-A1 NEW HALOALKYLSULFONE SUBSTITUTED COMPOUNDS USEFUL FOR TREATING OBESITY AND DIABETES NOVO NORDISK A/S (DK) 2008-01-30 — — EP disclosed
US-20070264196-A1 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED 2007-11-15 — — US disclosed
EP-1820790-A2 3-Alkylated-5,5',6,6',7,7',8,8'-octahydro-2,2'binaphthols and 3,3'-dialkylated-5,5',6,6',7,7',8,8'-octahydro-2,2'-binaphthols and process for making them E.I.Du pont de nemours and company (US) 2007-08-22 — — EP disclosed
WO-2006120178-A1 NEW HALOALKYLSULFONE SUBSTITUTED COMPOUNDS USEFUL FOR TREATING OBESITY AND DIABETES NOVO NORDISK A/S (DK) 2006-11-16 — — WO disclosed
US-7071365-B2 3-alkylated-5,5′,6,6′, 7, 7′, 8, 8′—octahydro-2, 2′-binaphthols and 3, 3′-dialkylated- 5, 5′, 6, 6′, 7, 7′, 8, 8′-octahydro—2, 2′-binaphthols and processes for making INVISTA NORTH AMERICA S.A.R.L. (US) 2006-07-04 — — US disclosed
US-20050182279-A1 3 - Alkylated-5, 5',6, 6', 7, 7', 8, 8' - octahydro-2, 2' - binaphthols and 3, 3' - dialkylated- 5, 5', 6, 6', 7, 7', 8, 8' - octahydro - 2, 2' - binaphthols and processes for making INVISTA NORTH AMERICA S.A.R.L. 2005-08-18 — — US disclosed
US-20040054237-A1 3-Alkylated-5,5',6,6',7,7',8,8'-octahydro-2,2'-binaphthols and 3,3'-dialkylated- 5,5',6,6',7,7',8,8'-octahydro-2,2'-binaphthols and processes for making them INVISTA NORTH AMERICA S.A.R.L. (F/K/A ARTEVA NORTH AMERICA S.A.R.L.) 2004-03-18 — — US disclosed
US-20030100803-A1 3-Alkylated-5,5',6,6',7,7,'8,8'-octahydro-2,2'-binaphthols and 3,3'-dialkylated-5,5',6,6',7,7',8,8'-octahydro-2,2'-binaphthols and processes for making them E.I. DU PONT DE NEMOURS AND COMPANY 2003-05-29 — — 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 (14 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 ALDH1A1 2165/4885ALOX15 3173/4885SMN1; SMN2 4837/4885
US-20150031722-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885ALOX15 3173/4885SMN1; SMN2 4837/4885
US-20030100803-A1 3-Alkylated-5,5',6,6',7,7,'8,8'-octahydro-2,2'-binaphthols and 3,3'-dialkylated-5,5',6,6',7,7',8,8'-octahydro-2,2'-binaphthols and processes for making them ALKBH3, ALKBH2, UGT8 ALDH1A1 1034/4885ALOX15 982/4885SMN1; SMN2 4006/4885
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885ALOX15 3173/4885SMN1; SMN2 4837/4885
US-20070264196-A1 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 1892/4885ALOX15 2925/4885SMN1; SMN2 4840/4885
US-20040054237-A1 3-Alkylated-5,5',6,6',7,7',8,8'-octahydro-2,2'-binaphthols and 3,3'-dialkylated- 5,5',6,6',7,7',8,8'-octahydro-2,2'-binaphthols and processes for making them ALKBH3, ALKBH2, UGT8 ALDH1A1 1034/4885ALOX15 982/4885SMN1; SMN2 4006/4885
US-20150065487-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885ALOX15 3173/4885SMN1; SMN2 4837/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885ALOX15 3173/4885SMN1; SMN2 4837/4885
US-20050182279-A1 3 - Alkylated-5, 5',6, 6', 7, 7', 8, 8' - octahydro-2, 2' - binaphthols and 3, 3' - dialkylated- 5, 5', 6, 6', 7, 7', 8, 8' - octahydro - 2, 2' - binaphthols and processes for making ALKBH3, UGT8, ALKBH2 ALDH1A1 964/4885ALOX15 623/4885SMN1; SMN2 3664/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885ALOX15 3173/4885SMN1; SMN2 4837/4885
US-20150231142-A1 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases CFTR, SLC26A4, ABCB11 ALDH1A1 2535/4885ALOX15 1774/4885SMN1; SMN2 3332/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885ALOX15 3173/4885SMN1; SMN2 4837/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 ALDH1A1 2651/4885ALOX15 3295/4885SMN1; SMN2 4860/4885
US-20150150879-A2 Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases CFTR, SLC26A4, ABCB11 ALDH1A1 2535/4885ALOX15 1774/4885SMN1; SMN2 3332/4885

“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.

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