SCHEMBL1640682

SCHEMBL1640682

Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4ccccc4)C3)CC2)nc1

nearest known ligand 0.79

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 19/20 0.79
HDAC2 Q92769 3/20 0.64
HDAC3 O15379 2/20 0.64
CYP2C9 P11712 1/20 0.64
SLC6A4 P31645 1/20 0.64
SLC6A3 Q01959 1/20 0.64
MAPKAPK3 Q16644 1/20 0.64
HDAC8 Q9BY41 1/20 0.64
KCNH2 Q12809 4/20 0.61

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
SCHEMBL1639171 0.96 HDAC1 (0.75) HDAC1HDAC2HDAC3CYP2C9SLC6A4
SCHEMBL1639218 0.96 HDAC1 (0.81) HDAC1HDAC2HDAC3CYP2C9SLC6A4
SCHEMBL1639147 0.95 HDAC1 (0.79) HDAC1HDAC2HDAC3CYP2C9SLC6A4
SCHEMBL1640773 0.95 HDAC1 (0.85) HDAC1HDAC2HDAC3CYP2C9SLC6A4
SCHEMBL1639190 0.93 HDAC1 (0.69) HDAC1HDAC2HDAC3CYP2C9SLC6A4
SCHEMBL1640370 0.92 HDAC1 (0.81) HDAC1HDAC2HDAC3CYP2C9SLC6A4
SCHEMBL1640893 0.92 HDAC1 (0.72) HDAC1HDAC2HDAC3CYP2C9SLC6A4
SCHEMBL1640642 0.92 HDAC1 (0.72) HDAC1HDAC2HDAC3CYP2C9SLC6A4
SCHEMBL1639780 0.89 HDAC1 (0.65) HDAC1HDAC2HDAC3CYP2C9SLC6A4
SCHEMBL4068946 0.87 HDAC1 (0.70) HDAC1HDAC2HDAC3KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130131041-A1 SPIROCYCLIC COMPOUNDS MERCK SHARP & DOHME CORP. (US) 2013-05-23 US claimed
US-7834026-B2 histone deacetylase inhibitors; antiproliferative; antineoplastic; thioredoxin (TRX)-mediated diseases such as autoimmune, allergy, inflammatory diseases; and neurodegenerative diseases; N-(2-Aminophenyl)-6-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-8-yl)nicotinamide; hydroxamic acid moiety MERCK SHARP & DOHME CORP. (US) 2010-11-16 US claimed
US-20090209566-A1 Spirocyclic Compounds MERCK SHARP & DOHME LLC 2009-08-20 US claimed
EP-1954698-B1 SPIROCYCLIC COMPOUNDS AS HDAC INHIBITORS MERCK & CO INC (US) 2009-06-24 EP claimed
US-20070117824-A1 Spirocyclic compounds MERCK SHARP & DOHME LLC 2007-05-24 US claimed
US-20130131041-A1 SPIROCYCLIC COMPOUNDS MERCK SHARP & DOHME CORP. (US) 2013-05-23 US disclosed
US-20130131041-A1 SPIROCYCLIC COMPOUNDS MERCK SHARP & DOHME CORP. (US) 2013-05-23 US disclosed
US-20130131041-A1 SPIROCYCLIC COMPOUNDS MERCK SHARP & DOHME CORP. (US) 2013-05-23 US disclosed
US-8349825-B2 Spirocyclic compounds MERCK SHARP & DOHME CORP. (US) 2013-01-08 US disclosed
US-8349825-B2 Spirocyclic compounds MERCK SHARP & DOHME CORP. (US) 2013-01-08 US disclosed
US-8349825-B2 Spirocyclic compounds MERCK SHARP & DOHME CORP. (US) 2013-01-08 US disclosed
US-20110098268-A1 SPIROCYCLIC COMPOUNDS MERCK & CO., INC (US) 2011-04-28 US disclosed
US-7544695-B2 Spirocyclic compounds MERCK & CO., INC. (US) 2009-06-09 US disclosed
US-7544695-B2 Spirocyclic compounds MERCK & CO., INC. (US) 2009-06-09 US disclosed
EP-1954698-A1 SPIROCYCLIC COMPOUNDS AS HDAC INHIBITORS Merck & Co., Inc. (US) 2008-08-13 EP disclosed
WO-2007061880-A1 SPIROCYCLIC COMPOUNDS AS HDAC INHIBITORS MERCK & CO., INC. (US) 2007-05-31 WO disclosed
WO-2007061880-A1 SPIROCYCLIC COMPOUNDS AS HDAC INHIBITORS MERCK & CO., INC. (US) 2007-05-31 WO disclosed
US-20070117824-A1 Spirocyclic compounds MERCK SHARP & DOHME LLC 2007-05-24 US disclosed
US-20070117824-A1 Spirocyclic compounds MERCK SHARP & DOHME LLC 2007-05-24 US disclosed
US-20070117824-A1 Spirocyclic compounds MERCK SHARP & DOHME LLC 2007-05-24 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 (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-20110098268-A1 SPIROCYCLIC COMPOUNDS BRDT, TXNRD3, HDAC1 HDAC1 3/4885HDAC2 8/4885HDAC3 10/4885
US-20090209566-A1 Spirocyclic Compounds NR1H2, RORA, NR2E3 HDAC1 12/4885HDAC2 24/4885HDAC3 8/4885
US-20070117824-A1 Spirocyclic compounds BRDT, TXNRD3, HDAC1 HDAC1 3/4885HDAC2 8/4885HDAC3 10/4885
US-20130131041-A1 SPIROCYCLIC COMPOUNDS BRDT, TXNRD3, HDAC1 HDAC1 3/4885HDAC2 8/4885HDAC3 10/4885

“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.