SCHEMBL3586642

SCHEMBL3586642

[c]1ccc(CN2CCCCC2)o1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 4/20 0.47
HRH4 Q9H3N8 1/20 0.42
ALDH1A1 P00352 6/20 0.41
KDM4E B2RXH2 3/20 0.41
GAA P10253 1/20 0.41
CYP2D6 P10635 1/20 0.39
CYP2C19 P33261 1/20 0.39
POLB P06746 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
HTT P42858 1/20 0.37
MBTD1 Q05BQ5 1/20 0.36
L3MBTL3 Q96JM7 1/20 0.36
L3MBTL1 Q9Y468 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
SCHEMBL953626 0.98 HRH3 (0.43) HRH3HRH4ALDH1A1KDM4EGAA
SCHEMBL957929 0.83 HRH3 (0.47) HRH3ALDH1A1SMN1; SMN2HTT
SCHEMBL2972644 0.81 MC4R (0.46) HRH4ALDH1A1KDM4EPOLBSMN1; SMN2
SCHEMBL9551657 0.67 SIGMAR1 (0.54) HRH3ALDH1A1KDM4EGAACYP2D6
SCHEMBL996532 0.65 HRH3 (0.71) HRH3HRH4ALDH1A1KDM4ECYP2D6
SCHEMBL447560 0.65 HRH3 (0.71) HRH3HRH4ALDH1A1KDM4ECYP2D6
SCHEMBL4950595 0.65 POLB (0.37) ALDH1A1KDM4EGAACYP2D6CYP2C19
SCHEMBL24160846 0.65 KDM4E (0.51) HRH3HRH4ALDH1A1KDM4EGAA
SCHEMBL9840017 0.65 KDM4E (0.51) HRH3HRH4ALDH1A1KDM4EGAA
SCHEMBL14697458 0.65 KDM4E (0.51) HRH3HRH4ALDH1A1KDM4EGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100160324-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES ASTEX THERAPEUTICS LIMITED (GB) 2010-06-24 US claimed
EP-1836188-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES Astex Therapeutics Limited (GB) 2007-09-26 EP claimed
WO-2006070198-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES ASTEX THERAPEUTICS LIMITED (GB) 2006-07-06 WO claimed
US-20200197418-A1 COMPOUNDS FOR THE TREATMENT OF DISEASES CAUSED BY OXALATE ACCUMULATION UNIV GRANADA (ES) 2020-06-25 US disclosed
US-20100160324-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES ASTEX THERAPEUTICS LIMITED (GB) 2010-06-24 US disclosed
WO-2008001134-A1 1,2,3,8,9,9A-HEXAHYDRO-7H-BENZO(DE)-1,7-NAPHTHYRIDIN-7-ONE DERIVATIVES AS INHIBITORS OF POLY(ADP-RIBOSE) POLYMERASE (PARP) ISTITUTO DI RICERCHE DI BIOLOGIA MOLECOLARE P. ANGELETTI SPA (IT) 2008-01-03 WO disclosed
EP-1836188-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES Astex Therapeutics Limited (GB) 2007-09-26 EP disclosed
WO-2006070198-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES ASTEX THERAPEUTICS LIMITED (GB) 2006-07-06 WO disclosed
CN-1070192-C Thipyridines for use in control of helicobacter bacteria BYK GULDEN LOMBERG CHEM FAB (DE) 2001-08-29 CN disclosed
US-6107312-A BACTERICIDE BYK GULDEN LOMBERG CHEMISCHE FABRIK GMBH (DE) 2000-08-22 US disclosed
EP-0683776-B1 SUBSTITUTED HETEROARYLALKYLTHIOPYRIDINES FOR CONTROLLING HELICOBACTER BACTERIA BYK GULDEN LOMBERG CHEM FAB (DE) 1999-04-07 EP disclosed
CN-1155284-A Thipyridines for use in control of helicobacter bacteria BYK GULDEN LOMBERG CHEM FAB (DE) 1997-07-23 CN disclosed
EP-0764160-A1 THIOPYRIDINES FOR USE IN THE CONTROL OF HELICOBACTER BACTERIA Byk Gulden Lomberg Chemische Fabrik GmbH (DE) 1997-03-26 EP disclosed
US-5587389-A Substituted heteroarylaklylthiopyridines for controlling helicobacter bacteria BYK GULDEN LOMBERG CHEMISCHE FABRIK GMBH (DE) 1996-12-24 US disclosed
WO-1995034553-A1 THIOPYRIDINES FOR USE IN THE CONTROL OF HELICOBACTER BACTERIA BYK GULDEN LOMBERG CHEMISCHE FABRIK GMBH (DE) 1995-12-21 WO disclosed
EP-0683776-A1 SUBSTITUTED HETEROARYLALKYLTHIOPYRIDINES FOR CONTROLLING HELICOBACTER BACTERIA Byk Gulden Lomberg Chemische Fabrik GmbH (DE) 1995-11-29 EP 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-20200197418-A1 COMPOUNDS FOR THE TREATMENT OF DISEASES CAUSED BY OXALATE ACCUMULATION DOHH, OGDH, EGLN2 HRH3 80/4885HRH4 183/4885ALDH1A1 454/4885
US-20100160324-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES CDK1, CDK3, CDK13 HRH3 579/4885HRH4 872/4885ALDH1A1 3914/4885

“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.