SCHEMBL58845

SCHEMBL58845

N#CCCn1cc([N+](=O)[O-])nc1Sc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.44

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 8/20 0.44
MEN1 O00255 7/20 0.44
MAPT P10636 8/20 0.41
ALDH1A1 P00352 5/20 0.41
GFER P55789 1/20 0.41
GAA P10253 1/20 0.39
PKM P14618 1/20 0.39
MAPK1 P28482 1/20 0.39
LMNA P02545 3/20 0.38
SMN1; SMN2 Q16637 1/20 0.38

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
SCHEMBL57943 0.82 MEN1 (0.62) KMT2AMEN1MAPTALDH1A1GFER
SCHEMBL57679 0.77 KMT2A (0.42) KMT2AMEN1MAPTALDH1A1GFER
SCHEMBL57680 0.77 KMT2A (0.42) KMT2AMEN1MAPTALDH1A1GFER
SCHEMBL58324 0.76 MEN1 (0.41) KMT2AMEN1MAPTALDH1A1GFER
SCHEMBL8407037 0.72 ALDH1A1 (0.62) KMT2AALDH1A1PKMLMNA
SCHEMBL13915787 0.65 KMT2A (0.45) KMT2AMEN1MAPTALDH1A1GFER
SCHEMBL8596029 0.65 MAPT (0.54) KMT2AMEN1MAPTALDH1A1GAA
SCHEMBL5654395 0.65 ALDH1A1 (0.59) KMT2AMEN1MAPTALDH1A1GFER
SCHEMBL7208305 0.64 L3MBTL1 (0.45) ALDH1A1PKMLMNA
SCHEMBL22166004 0.64 ALDH1A1 (0.48) KMT2AMEN1MAPTALDH1A1GAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2644599-B1 Method for preparing a 2-halo-4-nitroimidazole compound OTSUKA PHARMA CO LTD (JP) 2014-12-10 EP disclosed
EP-2644599-A1 Method for preparing 1-substituted-4-nitroimidazole compound OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2013-10-02 EP disclosed
US-20120130082-A1 1-Substituted-4-Nitroimidazole Compound and Method for Preparing the Same OTSUKA PHARMACEUTICAL CO., LTD. 2012-05-24 US disclosed
US-8129544-B2 Preparation of 4-nitroimidazoles that are 2-substituted with a halo or optionally oxidized phenylthio group and 1-substituted with hydrogen, an oxiranylmethyl-, or a phenyl- group; dehalogenation, reduction, nitration, rearrangement OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2012-03-06 US disclosed
US-7807843-B2 1-substituted-4-nitroimidazole compound and method for preparing the same OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2010-10-05 US disclosed
US-20080200689-A1 1-Substituted-4-nitroimidazole compound and method for preparing the same OTSUKA PHARMACEUTICAL CO., LTD. 2008-08-21 US disclosed
US-7368579-B2 1-substituted-4-nitroimidazole compound and process for producing the same OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2008-05-06 US disclosed
US-20080097107-A1 1-substituted-4-nitroimidazole compound and method for preparing the same OTSUKA PHARMACEUTICAL CO. LTD. 2008-04-24 US disclosed
CN-1326840-C 1-substituted-4-nitroimidazole compounds and process for preparing same OTSUKA PHARMA CO LTD (JP) 2007-07-18 CN disclosed
US-20060079697-A1 1-substituted-4-nitroimidazole compound and process for producing the same OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2006-04-13 US disclosed
CN-1692103-A 1-substituted-4-nitroimidazole compounds and process for preparing same OTSUKA PHARMA CO LTD (JP) 2005-11-02 CN disclosed
EP-1553088-A1 1-SUBSTITUTED 4-NITROIMIDAZOLE COMPOUND AND PROCESS FOR PRODUCING THE SAME Otsuka Pharmaceutical Company, Limited (JP) 2005-07-13 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 (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-20120130082-A1 1-Substituted-4-Nitroimidazole Compound and Method for Preparing the Same CBR1, CBR3, DCXR KMT2A 1236/4885MEN1 2625/4885MAPT 3906/4885
US-20060079697-A1 1-substituted-4-nitroimidazole compound and process for producing the same CBR1, CBR3, DCXR KMT2A 1292/4885MEN1 3073/4885MAPT 3673/4885
US-20080200689-A1 1-Substituted-4-nitroimidazole compound and method for preparing the same CBR1, CBR3, DCXR KMT2A 1236/4885MEN1 2625/4885MAPT 3906/4885
US-20080097107-A1 1-substituted-4-nitroimidazole compound and method for preparing the same CBR1, CBR3, DCXR KMT2A 1236/4885MEN1 2625/4885MAPT 3906/4885

“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.