SCHEMBL3578064

SCHEMBL3578064

Nc1cn(-c2ccccc2)nc1NC(=O)c1cc2ccc(C(F)C(=O)NCc3ccccc3)cc2s1

nearest known ligand 0.42

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 9/20 0.42
ADORA3 P0DMS8 3/20 0.40
HDAC2 Q92769 3/20 0.39
KMT2A Q03164 1/20 0.38
NAMPT P43490 2/20 0.36
SENP5 Q96HI0 1/20 0.36
SENP2 Q9HC62 1/20 0.36
SENP1 Q9P0U3 1/20 0.36
ADORA1 P30542 1/20 0.36

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
SCHEMBL3576151 0.83 HDAC1 (0.57) HDAC1ADORA3HDAC2
SCHEMBL2440113 0.79 TMIGD3 (0.49) HDAC1ADORA3HDAC2ADORA1
SCHEMBL3574611 0.78 HDAC1 (0.52) HDAC1NAMPTSENP5SENP2SENP1
SCHEMBL4312845 0.77 S1PR3 (0.36) HDAC1ADORA3HDAC2
SCHEMBL8232873 0.74 HDAC1 (0.52) HDAC1HDAC2
SCHEMBL2106991 0.73 HDAC1 (0.64) HDAC1HDAC2
SCHEMBL3573471 0.73 HDAC1 (0.56) HDAC1ADORA3HDAC2KMT2ANAMPT
SCHEMBL4507045 0.72 HDAC2 (0.58) HDAC1HDAC2
SCHEMBL3574963 0.71 HDAC2 (0.57) HDAC1HDAC2
SCHEMBL4318233 0.70 PKM (0.46) HDAC1KMT2ANAMPT

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7834034-B2 Benzothiophene derivatives MERCK SHARP & DOHME CORP. (US) 2010-11-16 US claimed
US-20090012075-A1 Fluorinated Arylamide Derivatives MERCK SHARP & DOHME CORP. 2009-01-08 US claimed
EP-1976511-A2 FLUORINATED ARYLAMIDE DERIVATIVES Merck & Co., Inc. (US) 2008-10-08 EP claimed
WO-2007087129-A2 FLUORINATED ARYLAMIDE DERIVATIVES MERCK & CO., INC. (US) 2007-08-02 WO claimed
US-7834034-B2 Benzothiophene derivatives MERCK SHARP & DOHME CORP. (US) 2010-11-16 US disclosed
EP-1874295-A4 BENZOTHIOPHENE DERIVATIVES MERCK & CO INC (US) 2009-08-12 EP disclosed
US-20090082308-A1 Benzothiophene derivatives MERCK SHARP & DOHME LLC 2009-03-26 US disclosed
US-20090012075-A1 Fluorinated Arylamide Derivatives MERCK SHARP & DOHME CORP. 2009-01-08 US disclosed
EP-1874295-A1 BENZOTHIOPHENE DERIVATIVES Merck & Co., Inc. (US) 2008-01-09 EP disclosed
WO-2006115845-A1 BENZOTHIOPHENE DERIVATIVES MERCK & CO., INC. (US) 2006-11-02 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 (2 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-20090012075-A1 Fluorinated Arylamide Derivatives HDAC5, AADAC, HDAC6 HDAC1 4/4885ADORA3 3058/4885HDAC2 7/4885
US-20090082308-A1 Benzothiophene derivatives BRDT, HDAC5, BRPF3 HDAC1 4/4885ADORA3 3980/4885HDAC2 8/4885

“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.