SCHEMBL57681

SCHEMBL57681

O=[N+]([O-])c1ccc(Sc2ncc[nH]2)cc1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 4/20 0.51
KMT2A Q03164 4/20 0.51
NPC1 O15118 1/20 0.51
HSP90AA1 P07900 1/20 0.51
AGTR1 P30556 1/20 0.51
RAB9A P51151 1/20 0.51
MAPT P10636 6/20 0.49
SMN1; SMN2 Q16637 2/20 0.47
LMNA P02545 1/20 0.47
TTBK1 Q5TCY1 1/20 0.46
TTBK2 Q6IQ55 1/20 0.46
ALDH1A1 P00352 4/20 0.46
KDM4E B2RXH2 1/20 0.46
TDP1 Q9NUW8 1/20 0.46
GFER P55789 1/20 0.44
PTGIR P43119 1/20 0.44
MAPK1 P28482 2/20 0.42
GAA P10253 1/20 0.42
PKM P14618 1/20 0.42
DHFR P00374 2/20 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
Hydrochloric Acid SCHEMBL10394645 0.98 MEN1 (0.50) MEN1KMT2ANPC1HSP90AA1AGTR1
SCHEMBL4030471 0.80 MAPT (0.44) MEN1KMT2ANPC1HSP90AA1AGTR1
SCHEMBL4034313 0.77 PDE7A (0.59) MEN1KMT2ANPC1HSP90AA1AGTR1
SCHEMBL14419313 0.77 GCK (0.45) MEN1KMT2ANPC1RAB9AMAPT
SCHEMBL11728430 0.77 GCK (0.45) MEN1KMT2AMAPTLMNAALDH1A1
SCHEMBL3328543 0.74 MAPT (0.79) MEN1KMT2AMAPTSMN1; SMN2LMNA
SCHEMBL4163474 0.74 MAPT (0.79) MEN1KMT2AMAPTSMN1; SMN2LMNA
SCHEMBL10395765 0.74 L3MBTL1 (0.46) MEN1KMT2ALMNAALDH1A1KDM4E
SCHEMBL8363007 0.74 NISCH (0.48) MEN1KMT2ANPC1RAB9AMAPT
SCHEMBL14629686 0.74 NR1H2 (0.48) MEN1KMT2ANPC1RAB9AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-7013209-A None JP disclosed
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
JP-H0713209-A ORGANIC NONLINEAR OPTICAL MATERIAL SHARP CORP 1995-01-17 JP disclosed
US-4973599-A ANTIINFLAMMATORY AGENTS HOFFMAN-LA ROCHE INC. (US) 1990-11-27 US 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 MEN1 2625/4885KMT2A 1236/4885NPC1 341/4885
US-20060079697-A1 1-substituted-4-nitroimidazole compound and process for producing the same CBR1, CBR3, DCXR MEN1 3073/4885KMT2A 1292/4885NPC1 452/4885
US-20080200689-A1 1-Substituted-4-nitroimidazole compound and method for preparing the same CBR1, CBR3, DCXR MEN1 2625/4885KMT2A 1236/4885NPC1 341/4885
US-20080097107-A1 1-substituted-4-nitroimidazole compound and method for preparing the same CBR1, CBR3, DCXR MEN1 2625/4885KMT2A 1236/4885NPC1 341/4885

“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.