SCHEMBL1132896

SCHEMBL1132896

CC(C)[C@@H](CBr)COCc1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.48
CA1 P00915 4/20 0.46
CA2 P00918 2/20 0.46
CA7 P43166 2/20 0.46
CA9 Q16790 2/20 0.46
TACR1 P25103 6/20 0.45
KMT2A Q03164 1/20 0.44
HTT P42858 1/20 0.40
SLC1A1 P43005 1/20 0.40
KDM4E B2RXH2 1/20 0.39
POLB P06746 1/20 0.39

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
SCHEMBL1132894 1.00 TSHR (0.48) TSHRCA1CA2CA7CA9
SCHEMBL1132897 1.00 TSHR (0.48) TSHRCA1CA2CA7CA9
SCHEMBL21239569 0.89 TSHR (0.56) TSHRCA1CA2CA7CA9
SCHEMBL12444920 0.84 TSHR (0.50) TSHRCA1CA2CA7CA9
SCHEMBL12444919 0.84 TSHR (0.50) TSHRCA1CA2CA7CA9
SCHEMBL3789014 0.83 TSHR (0.45) TSHRCA1CA2CA7CA9
SCHEMBL3777580 0.82 CA1 (0.50) TSHRCA1CA2CA7CA9
SCHEMBL2963542 0.82 TSHR (0.48) TSHRCA1CA2CA7CA9
SCHEMBL2963549 0.82 TSHR (0.48) TSHRCA1CA2CA7CA9
SCHEMBL3777584 0.82 CA1 (0.50) TSHRCA1CA2CA7CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110230665-A1 SYNTHESIS OF RENIN INHIBITORS INVOLVING A CYCLOADDITION REACTION MICKEL STUART JOHN 2011-09-22 US disclosed
US-7973175-B2 pyrrolidine chemical intermediates useful in the synthesis of drugs, especially enzyme inhibitors, such as Aliskiren NOVARTIS AG (CH) 2011-07-05 US disclosed
EP-2287153-A1 Synthesis Of Renin Inhibitors Involving A Cycloaddition Reaction Novartis AG (CH) 2011-02-23 EP disclosed
EP-1931629-B1 SYNTHESIS OF RENIN INHIBITORS INVOLVING A CYCLOADDITION REACTION NOVARTIS AG (CH) 2010-12-22 EP disclosed
US-20100298328-A1 1-Heterocyclylamino-2-Hydroxy-3-Amino-Omega-Arylalkanes VITAE PHARMACEUTICALS, INC 2010-11-25 US disclosed
US-20100274027-A1 ORGANIC COMPOUNDS NOVARTIS AG (CH) 2010-10-28 US disclosed
US-7767831-B2 Process for preparing renin inhibitors NOVARTIS AG (CH) 2010-08-03 US disclosed
EP-2080754-A2 Organic compounds Novartis Ag (CH) 2009-07-22 EP disclosed
US-20080293701-A1 1-Acylamino-2-Hydroxy-3-Amino- -Arylalkanes as Renin Inhibitors VITAE PHARMACEUTICALS, INC. 2008-11-27 US disclosed
US-20080255369-A1 Synthesis of Renin Inhibitors Involving a Cycloaddition Reaction NOVARTIS AG (CH) 2008-10-16 US disclosed
WO-2007123718-A1 1-HETEROCYCLYLAMINO-2-HYDROXY-3-AMINO-ω-ARYLALKANES VITAE PHARMACEUTICALS, INC. (US) 2007-11-01 WO disclosed
EP-1844002-A1 1-ACYLAMINO-2-HYDROXY-3-AMINO-W-ARYLALKANES AS RENIN INHIBITORS Vitae Pharmaceuticals, Inc. (US) 2007-10-17 EP disclosed
WO-2007039183-A1 SYTHESIS OF RENIN INHIBITORS INVOLVING A CYCLOADDITION REACTION NOVARTIS AG (CH) 2007-04-12 WO disclosed
WO-2006083924-A1 1-ACYLAMINO-2-HYDROXY-3-AMINO-W-ARYLALKANES AS RENIN INHIBITORS VITAE PHARMACEUTICALS, INC. (US) 2006-08-10 WO disclosed
US-20060089355-A1 Methods of treating alzheimer's disease using aromatically substituted w-amino-alkanoic acid amides and alkanoic acid diamides ELAN PHARMACEUTICALS, INC. 2006-04-27 US disclosed
EP-0678503-B1 Delta-amino-gamma-hydroxy-omega-aryl alkanoic acid amides with enzyme especially renin inhibiting activities NOVARTIS AG (CH) 1999-09-01 EP disclosed
US-5641778-A EXHIBIT RENIN-INHIBITING PROPERTIES AND CAN BE USED AS ANTIHYPERTENSIVE AGENTS CIBA-GEIGY CORPORATION (US) 1997-06-24 US disclosed
EP-0716077-A1 Aromatically substituted omega amino alcanoic acid amides and alcanoic diamides and their use as renine inhibitors CIBA-GEIGY AG (CH) 1996-06-12 EP disclosed
EP-0678500-A1 Alpha-amino alkanoic acids and reduction products as intermediates in the preparation of renin inhibitors CIBA-GEIGY AG (CH) 1995-10-25 EP disclosed
EP-0678503-A1 Delta-amino-gamma-hydroxy-omega-aryl alkanoic acid amides with enzyme especially renin inhibiting activities CIBA-GEIGY AG (CH) 1995-10-25 EP 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 (6 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-20100298328-A1 1-Heterocyclylamino-2-Hydroxy-3-Amino-Omega-Arylalkanes REN, AGTR1, AGTR2 TSHR 3735/4885CA1 4781/4885CA2 2137/4885
US-20060089355-A1 Methods of treating alzheimer's disease using aromatically substituted w-amino-alkanoic acid amides and alkanoic acid diamides APP, BACE1, BACE2 TSHR 1945/4885CA1 32/4885CA2 251/4885
US-20080255369-A1 Synthesis of Renin Inhibitors Involving a Cycloaddition Reaction REN, AGTR1, AGTR2 TSHR 902/4885CA1 2331/4885CA2 637/4885
US-20100274027-A1 ORGANIC COMPOUNDS REN, AGTR1, GRHPR TSHR 2608/4885CA1 2064/4885CA2 366/4885
US-20080293701-A1 1-Acylamino-2-Hydroxy-3-Amino- -Arylalkanes as Renin Inhibitors REN, AGTR1, AGTR2 TSHR 3602/4885CA1 4805/4885CA2 2081/4885
US-20110230665-A1 SYNTHESIS OF RENIN INHIBITORS INVOLVING A CYCLOADDITION REACTION REN, AGTR1, AGTR2 TSHR 902/4885CA1 2331/4885CA2 637/4885

“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.