SCHEMBL956959

SCHEMBL956959

CN1CCC(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)CC1

nearest known ligand 0.56

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MAOA P21397 1/20 0.48
MAOB P27338 1/20 0.48
HRH3 Q9Y5N1 1/20 0.48
LMNA P02545 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.45
NOS3 P29474 1/20 0.43
NOS1 P29475 1/20 0.43
NOS2 P35228 1/20 0.43
SIRT6 Q8N6T7 4/20 0.43
ALDH1A1 P00352 2/20 0.43
HTT P42858 1/20 0.43
MAPT P10636 2/20 0.42
HTR6 P50406 1/20 0.41
PARP1 P09874 1/20 0.41
MAPK1 P28482 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
CYP3A4 P08684 1/20 0.40
TSHR P16473 1/20 0.40
ALK Q9UM73 1/20 0.40

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
SCHEMBL25725414 0.89 LMNA (0.58) MAOAMAOBHRH3LMNASMN1; SMN2
SCHEMBL22236053 0.88 ALDH1A1 (0.46) MAOAMAOBHRH3LMNASMN1; SMN2
SCHEMBL30880140 0.88 MAPT (0.54) MAOAMAOBHRH3LMNASMN1; SMN2
SCHEMBL16514882 0.88 MAOA (0.45) MAOAMAOBHRH3LMNASMN1; SMN2
SCHEMBL22348656 0.88 MAPT (0.54) MAOAMAOBHRH3LMNASMN1; SMN2
SCHEMBL375364 0.87 SIRT6 (0.57) MAOAMAOBHRH3LMNASMN1; SMN2
SCHEMBL29446151 0.87 SIRT6 (0.57) MAOAMAOBHRH3LMNASMN1; SMN2
SCHEMBL3641397 0.84 LMNA (0.44) MAOAMAOBHRH3LMNASMN1; SMN2
Hydrochloric Acid SCHEMBL590423 0.83 SMN1; SMN2 (0.44) MAOAMAOBHRH3LMNASMN1; SMN2
SCHEMBL3600747 0.83 SMN1; SMN2 (0.47) MAOAMAOBHRH3LMNASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-2305250-B1 Benzimidazole derivatives and their use as protein kinases inhibitors ASTEX THERAPEUTICS LTD (GB) 2014-03-26 EP disclosed
US-20140010892-A1 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASE INHIBITORS ASTEX THERAPEUTICS LIMITED (GB) 2014-01-09 US disclosed
EP-1648426-B1 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASES INHIBITORS ASTEX THERAPEUTICS LTD (GB) 2014-01-08 EP disclosed
US-8404718-B2 Combinations of pyrazole kinase inhibitors ASTEX THERAPEUTICS LIMITED (GB) 2013-03-26 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
EP-1845974-A1 PHARMACEUTICAL COMPOUNDS Astex Therapeutics Limited (GB) 2007-10-24 EP disclosed
EP-1845975-A1 COMBINATIONS OF PYRAZOLE KINASE INHIBITORS AND FURTHER ANTITUMOR AGENTS Astex Therapeutics Limited (GB) 2007-10-24 EP disclosed
EP-1845973-A1 PHARMACEUTICAL COMPOUNDS Astex Therapeutics Limited (GB) 2007-10-24 EP disclosed
US-20070135477-A1 Benzimidazole derivatives and their use as protein kinases inhibitors ASTEX THERAPEUCTICS, LIMITED (US) 2007-06-14 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
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
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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 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 MAOA 2524/4885MAOB 3078/4885HRH3 701/4885
US-20140010892-A1 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASE INHIBITORS CDK1, CCNI, CDK2 MAOA 3339/4885MAOB 2793/4885HRH3 3968/4885
US-20070135477-A1 Benzimidazole derivatives and their use as protein kinases inhibitors CDK1, AURKA, CDK2 MAOA 1558/4885MAOB 1973/4885HRH3 4646/4885
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 MAOA 1491/4885MAOB 1269/4885HRH3 728/4885

“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.