SCHEMBL4548306

SCHEMBL4548306

CC(C)c1n[nH]c2cc3ncsc3cc12

nearest known ligand 0.32

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TGFBR1 P36897 1/20 0.32
LRRK2 Q5S007 1/20 0.32
ADORA2A P29274 1/20 0.31
ADORA2B P29275 1/20 0.31
KDM4E B2RXH2 1/20 0.30
NPC1 O15118 1/20 0.30
RAB9A P51151 1/20 0.30
HKDC1 Q2TB90 1/20 0.30
TDP1 Q9NUW8 1/20 0.30
L3MBTL1 Q9Y468 1/20 0.30
ALDH1A1 P00352 1/20 0.30
HSD17B10 Q99714 1/20 0.30

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
SCHEMBL10186941 0.80 ADORA2A (0.51) TGFBR1LRRK2ADORA2AADORA2BKDM4E
SCHEMBL14621521 0.78 JAK2 (0.40) TGFBR1KDM4ENPC1RAB9AHKDC1
SCHEMBL17229798 0.68 TRPA1 (0.33) TGFBR1LRRK2ADORA2AADORA2B
SCHEMBL15912333 0.68 ALDH1A1 (0.39) TGFBR1KDM4ENPC1RAB9AHKDC1
SCHEMBL4548299 0.67 MAP3K11 (0.31)
SCHEMBL25843819 0.66 AURKA (0.35) TGFBR1
SCHEMBL22277873 0.66 GRM4 (0.35) TGFBR1
SCHEMBL4296143 0.65 ALDH1A1 (0.52) KDM4ENPC1RAB9AHKDC1TDP1
SCHEMBL25843813 0.65 PRKAB2 (0.33)
SCHEMBL25843809 0.65 EIF4A3 (0.39)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. (US) 2012-07-12 US disclosed
US-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. (US) 2012-07-12 US disclosed
US-8168649-B2 Niacin receptor agonists, compositions containing such compounds and methods of treatment Merk Sharp & Dohme Corp. (US) 2012-05-01 US disclosed
US-8168649-B2 Niacin receptor agonists, compositions containing such compounds and methods of treatment Merk Sharp & Dohme Corp. (US) 2012-05-01 US disclosed
US-20100204278-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2010-08-12 US disclosed
US-20100204278-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2010-08-12 US disclosed
US-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME LLC 2010-06-10 US disclosed
US-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME LLC 2010-06-10 US disclosed
US-20090170891-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2009-07-02 US disclosed
US-20090062269-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2009-03-05 US disclosed
US-20090042926-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2009-02-12 US disclosed
US-20070299101-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2007-12-27 US disclosed
US-20070299101-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2007-12-27 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 (7 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-20090062269-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, FFAR1 TGFBR1 1730/4885LRRK2 3670/4885ADORA2A 23/4885
US-20090170891-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, FFAR1 TGFBR1 1730/4885LRRK2 3670/4885ADORA2A 23/4885
US-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, GPR119 TGFBR1 1843/4885LRRK2 3690/4885ADORA2A 27/4885
US-20100204278-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, FFAR1 TGFBR1 1750/4885LRRK2 3640/4885ADORA2A 29/4885
US-20070299101-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment LDLR, APOB, FFAR1 TGFBR1 2191/4885LRRK2 2363/4885ADORA2A 63/4885
US-20090042926-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, GPR119 TGFBR1 1843/4885LRRK2 3690/4885ADORA2A 27/4885
US-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, FFAR1 TGFBR1 1730/4885LRRK2 3670/4885ADORA2A 23/4885

“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.