SCHEMBL2804353

SCHEMBL2804353

O=C(O)c1nn(C2CCCCO2)cc1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 4/20 0.38
ALDH1A1 P00352 6/20 0.37
RAB9A P51151 3/20 0.37
MAPT P10636 2/20 0.37
KMT2A Q03164 2/20 0.37
MEN1 O00255 1/20 0.37
NPY1R P25929 1/20 0.37
NPY2R P49146 1/20 0.37
ABL1 P00519 1/20 0.36
L3MBTL1 Q9Y468 2/20 0.34
RXRA P19793 1/20 0.34
RXRB P28702 1/20 0.34
RXRG P48443 1/20 0.34
NPC1 O15118 2/20 0.33
LMNA P02545 1/20 0.33
PKM P14618 1/20 0.33
CD274 Q9NZQ7 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32

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
SCHEMBL28492553 0.89 MCL1 (0.37) HCAR3ALDH1A1RAB9AMAPTKMT2A
SCHEMBL30079004 0.89 ALDH1A1 (0.39) HCAR3ALDH1A1RAB9AMAPTKMT2A
SCHEMBL3576511 0.87 ALDH1A1 (0.40) HCAR3ALDH1A1RAB9AMAPTKMT2A
SCHEMBL13375094 0.87 ALDH1A1 (0.36) HCAR3ALDH1A1RAB9AMAPTKMT2A
SCHEMBL3586962 0.86 ALDH1A1 (0.41) HCAR3ALDH1A1RAB9AMAPTKMT2A
SCHEMBL30133893 0.84 MAPT (0.40) ALDH1A1RAB9AMAPTKMT2AMEN1
SCHEMBL22236225 0.83 ALDH1A1 (0.39) ALDH1A1RAB9AMAPTKMT2AMEN1
SCHEMBL3583343 0.82 ALDH1A1 (0.41) ALDH1A1RAB9AMAPTKMT2AMEN1
SCHEMBL20641237 0.81 GAA (0.37) ALDH1A1RAB9AMAPTKMT2AMEN1
SCHEMBL22207434 0.81 CYP1A2 (0.35) HCAR3ALDH1A1RAB9AMAPTKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107226808-B Tankyrase inhibitors 北京四环制药有限公司 2021-01-01 CN disclosed
WO-2020150545-A1 PYRAZOLE DERIVATIVES AS MODULATORS OF THE WNT/B-CATENIN SIGNALING PATHWAY SAMUMED, LLC (US) 2020-07-23 WO disclosed
EP-1845973-B1 PHARMACEUTICAL COMPOUNDS ASTEX THERAPEUTICS LTD (GB) 2015-08-12 EP disclosed
US-9051278-B2 3,4-disubstituted 1H-pyrazole compounds and their use as cyclin dependent kinase and glycogen synthase kinase-3 modulators ASTEX THERAPEUTICS, LTD. (GB) 2015-06-09 US disclosed
EP-2256106-B1 3,4-disubstituted 1H-pyrazole compounds and their use as cyclin dependent kinases (CDK) and glycogen synthase kinase-3 (GSK-3) modulators ASTEX THERAPEUTICS LTD (GB) 2015-05-06 EP disclosed
US-20140371213-A1 3,4-DISUBSTITUTED 1H-PYRAZOLE COMPOUNDS AND THEIR USE AS CYCLIN DEPENDENT KINASE AND GLYCOGEN SYNTHASE KINASE-3 MODULATORS ASTEX THERAPEUTICS, LTD. (GB) 2014-12-18 US disclosed
US-8779147-B2 3,4-disubstituted 1H-pyrazole compounds and their use as cyclin dependent kinase and glycogen synthase kinase-3 modulators ASTEX THERAPEUTICS, LTD. (GB) 2014-07-15 US disclosed
EP-1651612-B9 3,4-DISUBSTITUTED 1H-PYRAZOLE COMPOUNDS AND THEIR USE AS CYCLIN DEPENDENT KINASES (CDK) AND GLYCOGEN SYNTHASE KINASE-3 (GSK-3) MODULATORS ASTEX THERAPEUTICS LTD (GB) 2012-09-05 EP disclosed
US-20120213791-A1 3,4-DISUBSTITUTED 1H-PYRAZOLE COMPOUNDS AND THEIR USE AS CYCLIN DEPENDENT KINASE AND GLYCOGEN SYNTHASE KINASE-3 MODULATORS ASTEX THERAPEUTICS, LTD. (GB) 2012-08-23 US disclosed
US-8080666-B2 3,4-disubstituted 1H-pyrazole compounds and their use as cyclin dependent kinase and glycogen synthase kinase-3 modulators ASTEX THERAPEUTICS, LTD. (GB) 2011-12-20 US disclosed
US-20060194843-A1 4-(2,6-Dichloro-benzoylamino)-1H-pyrazole-3-carboxylic acid piperidin-4-ylamide; anticancer agents; carcinoma of the colon; antifungal agents; antitumor agents; infections; 4-(2,6-difluoro-benzoylamino)-1H-pyrazole-3-carboxylic acid (1-methyl-piperidin-4-yl)-amide ASTEX THERAPEUTICS LIMITED (GB) 2006-08-31 US disclosed
WO-2006077424-A1 PHARMACEUTICAL COMPOUNDS ASTEX THERAPEUTICS LIMITED (GB) 2006-07-27 WO disclosed
WO-2006077428-A1 PHARMACEUTICAL COMPOUNDS ASTEX THERAPEUTICS LIMITED (GB) 2006-07-27 WO disclosed
WO-2006077425-A1 COMBINATIONS OF PYRAZOLE KINASE INHIBITORS AND FURTHER ANTITUMOR AGENTS ASTEX THERAPEUTICS LIMITED (GB) 2006-07-27 WO disclosed
WO-2006077414-A1 PYRAZOLE DERIVATIVES FOR THE INHIBITION OF CDK' S AND GSK' S ASTEX THERAPEUTICS LIMITED (GB) 2006-07-27 WO 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
EP-1651612-A1 3,4-DISUBSTITUTED 1H-PYRAZOLE COMPOUNDS AND THEIR USE AS CYCLIN DEPENDENT KINASES (CDK) AND GLYCOGEN SYNTHASE KINASE-3 (GSK-3) MODULATORS Astex Therapeutics Limited (GB) 2006-05-03 EP disclosed
EP-1648449-A2 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASES INHIBITORS Astex Therapeutics Limited (GB) 2006-04-26 EP disclosed
WO-2005012256-A1 3, 4-DISUBSTITUTED 1H-PYRAZOLE COMPOUNDS AND THEIR USE AS CYCLIN DEPENDENT KINASES (CDK) AND GLYCOGEN SYNTHASE KINASE-3 (GSK-3) MODULATORS ASTEX THERAPEUTICS LIMITED (GB) 2005-02-10 WO disclosed
WO-2005002576-A2 IMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASES INHIBITORS ASTEX THERAPEUTICS LIMITED (GB) 2005-01-13 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 (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-20060194843-A1 4-(2,6-Dichloro-benzoylamino)-1H-pyrazole-3-carboxylic acid piperidin-4-ylamide; anticancer agents; carcinoma of the colon; antifungal agents; antitumor agents; infections; 4-(2,6-difluoro-benzoylamino)-1H-pyrazole-3-carboxylic acid (1-methyl-piperidin-4-yl)-amide CDK1, CDK3, ROS1 HCAR3 477/4885ALDH1A1 3745/4885RAB9A 4195/4885
US-20120213791-A1 3,4-DISUBSTITUTED 1H-PYRAZOLE COMPOUNDS AND THEIR USE AS CYCLIN DEPENDENT KINASE AND GLYCOGEN SYNTHASE KINASE-3 MODULATORS CDK3, CDK1, CDKL3 HCAR3 3299/4885ALDH1A1 3065/4885RAB9A 3955/4885
US-20140371213-A1 3,4-DISUBSTITUTED 1H-PYRAZOLE COMPOUNDS AND THEIR USE AS CYCLIN DEPENDENT KINASE AND GLYCOGEN SYNTHASE KINASE-3 MODULATORS CDK1, CDK3, CDK13 HCAR3 1056/4885ALDH1A1 3282/4885RAB9A 4431/4885

“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.