SCHEMBL953645

SCHEMBL953645

O=C(Nc1ccccc1)c1n[nH]cc1[N+](=O)[O-]

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 0.58
ALDH1A1 P00352 2/20 0.50
CYP3A4 P08684 1/20 0.50
TSHR P16473 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
SMN1; SMN2 Q16637 6/20 0.49
GAA P10253 4/20 0.49
HTT P42858 3/20 0.49
NCOA1 Q15788 1/20 0.49
NCOA3 Q9Y6Q9 1/20 0.49
ALOX5 P09917 1/20 0.49
CCNA2 P20248 1/20 0.48
CDK2 P24941 1/20 0.48
FLT3 P36888 1/20 0.48
CCNA1 P78396 1/20 0.48
MEN1 O00255 11/20 0.47
KMT2A Q03164 11/20 0.47
LMNA P02545 4/20 0.47
NPC1 O15118 4/20 0.47
RAB9A P51151 4/20 0.47

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
SCHEMBL166628 0.86 LMNA (0.54) MAPTALDH1A1SMN1; SMN2GAAHTT
SCHEMBL4289254 0.79 GAA (0.54) ALDH1A1CYP3A4GAAHTTMEN1
SCHEMBL646345 0.78 KMT2A (0.53) ALDH1A1TDP1SMN1; SMN2GAAHTT
SCHEMBL954249 0.77 ATR (0.54) SMN1; SMN2GAAHTTCCNA2CDK2
SCHEMBL2158149 0.77 HPGD (0.51) ALDH1A1SMN1; SMN2CCNA2CDK2FLT3
SCHEMBL4292697 0.77 RAB9A (0.58) MAPTALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL14511667 0.77 ALDH1A1 (0.48) MAPTALDH1A1SMN1; SMN2HTTALOX5
SCHEMBL13543760 0.76 SLC6A2 (0.40) MAPTALDH1A1SMN1; SMN2LMNAPOLB
SCHEMBL957616 0.76 CHRNB2 (0.53) ALDH1A1TDP1SMN1; SMN2GAAHTT
SCHEMBL182687 0.76 LMNA (0.41) TSHRTDP1LMNAKDM4E

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 76 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
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
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
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
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-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-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-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
CN-1826323-A 3, 4-disubstituted 1H-pyrazole compounds and their use as modulators of Cyclin Dependent Kinases (CDKs) and glycogen synthase kinase-3 (GSK-3) ASTEX THERAPEUTICS LTD (GB) 2006-08-30 CN 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-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-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
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 (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-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 MAPT 3442/4885ALDH1A1 3745/4885CYP3A4 847/4885
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 MAPT 2110/4885ALDH1A1 3282/4885CYP3A4 448/4885

“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.