SCHEMBL598575

SCHEMBL598575

COc1ccc(-n2ncc(C=O)c2C)cc1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPBWR1 P48145 10/20 0.55
MCHR1 Q99705 5/20 0.55
SMN1; SMN2 Q16637 4/20 0.49
NPC1 O15118 3/20 0.49
RAB9A P51151 3/20 0.49
MAPT P10636 2/20 0.49
NFKB1 P19838 1/20 0.49
NFKB2 Q00653 1/20 0.49
RELA Q04206 1/20 0.49
KMT2A Q03164 2/20 0.49
HTT P42858 2/20 0.49
ALDH1A1 P00352 2/20 0.49
S1PR4 O95977 1/20 0.49
S1PR1 P21453 1/20 0.49
PAX8 Q06710 1/20 0.49
PKM P14618 1/20 0.46
NPSR1 Q6W5P4 2/20 0.46
HIF1A Q16665 1/20 0.46
SMO Q99835 1/20 0.44
MEN1 O00255 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
SCHEMBL10312521 0.83 RAB9A (0.46) NPBWR1MCHR1SMN1; SMN2NPC1RAB9A
SCHEMBL13225551 0.81 NPC1 (0.53) NPBWR1MCHR1SMN1; SMN2NPC1RAB9A
SCHEMBL3321542 0.81 S1PR4 (0.52) NPBWR1SMN1; SMN2NPC1RAB9AMAPT
SCHEMBL597464 0.81 HCAR2 (0.43) NPBWR1MCHR1SMN1; SMN2NPC1RAB9A
SCHEMBL16245851 0.81 PKM (0.44) NPBWR1MCHR1SMN1; SMN2NPC1RAB9A
SCHEMBL1567467 0.81 NPBWR1 (0.61) NPBWR1MCHR1SMN1; SMN2NPC1RAB9A
SCHEMBL20653935 0.81 OXTR (0.42) NPBWR1MCHR1SMN1; SMN2MAPTKMT2A
SCHEMBL13225552 0.80 NPC1 (0.49) NPBWR1MCHR1SMN1; SMN2NPC1RAB9A
SCHEMBL1566534 0.80 MAPK1 (0.54) SMN1; SMN2NPC1RAB9AMAPTNFKB1
SCHEMBL3326882 0.79 MTOR (0.39) NPBWR1MCHR1SMN1; SMN2RAB9AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2155717-B1 2-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-3-PHENYL PYRAZINES AND PYRIDINES AND 3-[4-(PYRAZOL-4-YLALKYL)PIPERAZIN-1-YL]-2-PHENYL PYRIDINES AS 5-HT7 RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2012-10-24 EP 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-8202873-B2 2-[4-(pyrazol-4-ylalkyl)piperazin-1-yl]-3-phenyl pyrazines as 5-HT7 receptor antagonists ELI LILLY AND COMPANY (US) 2012-06-19 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-8115005-B2 Pyrazolylphenyl and pyrrolylphenyl inhibitors of LTA4H for treating inflammation DECODE GENETICS EHF. (IS) 2012-02-14 US disclosed
US-8115005-B2 Pyrazolylphenyl and pyrrolylphenyl inhibitors of LTA4H for treating inflammation DECODE GENETICS EHF. (IS) 2012-02-14 US disclosed
US-8115005-B2 Pyrazolylphenyl and pyrrolylphenyl inhibitors of LTA4H for treating inflammation DECODE GENETICS EHF. (IS) 2012-02-14 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-20080033013-A1 PYRAZOLYLPHENYL AND PYRROLYLPHENYL INHIBITORS OF LTA4H FOR TREATING INFLAMMATION DECODE GENETICS EHF. (IS) 2008-02-07 US disclosed
US-20080033013-A1 PYRAZOLYLPHENYL AND PYRROLYLPHENYL INHIBITORS OF LTA4H FOR TREATING INFLAMMATION DECODE GENETICS EHF. (IS) 2008-02-07 US disclosed
US-20080033013-A1 PYRAZOLYLPHENYL AND PYRROLYLPHENYL INHIBITORS OF LTA4H FOR TREATING INFLAMMATION DECODE GENETICS EHF. (IS) 2008-02-07 US disclosed
US-20070281969-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2007-12-06 US disclosed
US-20070281969-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2007-12-06 US disclosed
US-20070142371-A1 Anti-Cytokine Heterocyclic Compounds COGAN DEREK 2007-06-21 US disclosed
US-7214802-B2 Anti-cytokine heterocyclic compounds BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2007-05-08 US disclosed
EP-1725544-A1 3-[4-HETEROCYCLYL-1,2,3-TRIAZOL-1-YL]-N-ARYL-BENZAMIDES AS INHIBITORS OF THE CYTOKINES PRODUCTION FOR THE TREATMENT OF CHRONIC INFLAMMATORY DISEASES BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2006-11-29 EP disclosed
US-20060079519-A1 Anti-cytokine heterocyclic compounds BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2006-04-13 US disclosed
WO-2005090333-A1 3-‘4-HETEROCYCLYL -1,2,3,-TRIAZOL-1-YL!-N-ARYL-BENZAMIDES AS INHIBITORS OF THE CYTOKINES PRODUCTION FOR THE TREATMENT OF CHRONIC INFLAMMATORY DISEASES BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2005-09-29 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 (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-20080033013-A1 PYRAZOLYLPHENYL AND PYRROLYLPHENYL INHIBITORS OF LTA4H FOR TREATING INFLAMMATION LTB4R2, LTC4S, LTA4H NPBWR1 1374/4885MCHR1 4174/4885SMN1; SMN2 4825/4885
US-20070281969-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment GPR119, FFAR1, HCAR1 NPBWR1 58/4885MCHR1 402/4885SMN1; SMN2 3471/4885
US-20070142371-A1 Anti-Cytokine Heterocyclic Compounds TNF, IL6, IL1A NPBWR1 1453/4885MCHR1 3492/4885SMN1; SMN2 3917/4885
US-20100204278-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, FFAR1 NPBWR1 62/4885MCHR1 324/4885SMN1; SMN2 3956/4885
US-20060079519-A1 Anti-cytokine heterocyclic compounds TNF, IL6, IL1A NPBWR1 1453/4885MCHR1 3492/4885SMN1; SMN2 3917/4885
US-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, FFAR1 NPBWR1 68/4885MCHR1 354/4885SMN1; SMN2 3840/4885

“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.