SCHEMBL4492028

SCHEMBL4492028

Cc1nc(N)ccc1-c1cccnc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 9/20 0.50
CYP3A4 P08684 8/20 0.50
CYP2C19 P33261 6/20 0.50
CYP2C9 P11712 6/20 0.50
CYP2E1 P05181 5/20 0.50
CYP2B6 P20813 5/20 0.50
CYP2D6 P10635 4/20 0.50
TDO2 P48775 1/20 0.47
CYP1A2 P05177 2/20 0.47
ALDH1A1 P00352 1/20 0.47
PDK1 Q15118 1/20 0.46
LMNA P02545 1/20 0.46
KDM4E B2RXH2 1/20 0.44
HTT P42858 1/20 0.44
HSD17B10 Q99714 1/20 0.44
CYP11B1 P15538 1/20 0.44
HSP90AA1 P07900 1/20 0.44
HSP90AB1 P08238 1/20 0.44
PTK2 Q05397 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
SCHEMBL11238966 0.83 CYP2A6 (0.51) CYP2A6CYP3A4CYP2C19CYP2C9CYP2E1
SCHEMBL4471287 0.82 CYP2A6 (0.56) CYP2A6CYP3A4CYP2C19CYP2C9CYP2E1
SCHEMBL20449081 0.82 CYP2A6 (0.53) CYP2A6CYP3A4CYP2C19CYP2C9CYP2E1
SCHEMBL18039103 0.81 CYP2A6 (0.51) CYP2A6CYP3A4CYP2C19CYP2C9CYP2E1
SCHEMBL11008096 0.80 NOS3 (0.50) CYP2C19CYP2C9TDO2CYP1A2ALDH1A1
SCHEMBL28423410 0.79 CYP2A6 (0.50) CYP2A6CYP3A4CYP2C19CYP2C9CYP2E1
SCHEMBL11069575 0.78 NOS3 (0.48) LMNANOS3NOS1NOS2
SCHEMBL5320803 0.78 CYP3A4 (0.55) CYP2A6CYP3A4CYP2C19CYP2C9CYP2E1
SCHEMBL22969592 0.77 CYP2A6 (0.47) CYP2A6CYP3A4CYP2C19CYP2C9CYP2E1
SCHEMBL29495773 0.77 CYP2A6 (0.47) CYP2A6CYP3A4CYP2C19CYP2C9CYP2E1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9981964-B2 Maleimide derivatives as modulators of wnt pathway AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2018-05-29 US disclosed
US-9981964-B2 Maleimide derivatives as modulators of wnt pathway AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2018-05-29 US disclosed
US-9981964-B2 Maleimide derivatives as modulators of wnt pathway AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2018-05-29 US disclosed
CN-106061974-B Maleimide derivatives as the conditioning agent of WNT approach 新加坡科技研究局 2018-04-20 CN disclosed
EP-3083622-B1 MALEIMIDE DERIVATIVES AS MODULATORS OF WNT PATHWAY AGENCY SCIENCE TECH & RES (SG) 2018-03-21 EP disclosed
EP-3083622-B1 MALEIMIDE DERIVATIVES AS MODULATORS OF WNT PATHWAY AGENCY SCIENCE TECH & RES (SG) 2018-03-21 EP disclosed
US-20160318926-A1 MALEIMIDE DERIVATIVES AS MODULATORS OF WNT PATHWAY AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2016-11-03 US disclosed
US-20160318926-A1 MALEIMIDE DERIVATIVES AS MODULATORS OF WNT PATHWAY AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2016-11-03 US disclosed
US-20160318926-A1 MALEIMIDE DERIVATIVES AS MODULATORS OF WNT PATHWAY AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2016-11-03 US disclosed
CN-106061974-A Maleimide derivatives as modulators of WNT pathway 新加坡科技研究局 2016-10-26 CN disclosed
WO-2015094118-A1 MALEIMIDE DERIVATIVES AS MODULATORS OF WNT PATHWAY AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2015-06-25 WO disclosed
WO-2015094118-A1 MALEIMIDE DERIVATIVES AS MODULATORS OF WNT PATHWAY AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2015-06-25 WO disclosed
US-8211913-B2 5-aryl pyridines as 11-beta inhibitors for the treatment of diabetes HOFFMANN-LA ROCHE INC. (US) 2012-07-03 US disclosed
US-20090149503-A1 NEW 5-ARYL PYRIDINES AS 11-BETA INHIBITORS FOR THE TREATMENT OF DIABETES AMREIN KURT 2009-06-11 US disclosed
US-7528159-B2 5-aryl pyridines as 11-beta inhibitors for the treatment of diabetes HOFFMANN-LA ROCHE INC. (US) 2009-05-05 US disclosed
EP-1789041-B1 ARYL-PYRIDINE DERIVATIVES AS 11-BETA-HSD1 INHIBITORS HOFFMANN LA ROCHE (CH) 2008-07-09 EP disclosed
EP-1789041-A2 ARYL-PYRIDINE DERIVATIVES AS 11-BETA-HSD1 INHIBITORS F. Hoffmann-Roche AG (CH) 2007-05-30 EP disclosed
US-20060025455-A1 New 5-aryl pyridines as 11-beta inhibitors for the treatment of diabetes HOFFMANN-LA ROCHE INC. 2006-02-02 US disclosed
WO-2006010546-A2 ARYL-PYRIDINE DERIVATIVES AS 11-BETA-HSD1 INHIBITORS F. HOFFMAN-LA ROCHE AG (CH) 2006-02-02 WO disclosed
US-4448780-A N-(Lower-alkyl)-N'-[5-(pyridinyl)-2-pyridinyl]ureas and cardiotonic use thereof STERLING DRUG INC. (US) 1984-05-15 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 (3 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-20160318926-A1 MALEIMIDE DERIVATIVES AS MODULATORS OF WNT PATHWAY WNT1, WNT3, CTNNB1 CYP2A6 399/4885CYP3A4 1082/4885CYP2C19 2139/4885
US-20090149503-A1 NEW 5-ARYL PYRIDINES AS 11-BETA INHIBITORS FOR THE TREATMENT OF DIABETES GPR119, CYP4B1, SLC5A1 CYP2A6 217/4885CYP3A4 99/4885CYP2C19 92/4885
US-20060025455-A1 New 5-aryl pyridines as 11-beta inhibitors for the treatment of diabetes GPR119, CYP4B1, SLC5A1 CYP2A6 217/4885CYP3A4 99/4885CYP2C19 92/4885

“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.