SCHEMBL232701

SCHEMBL232701

O=[N+]([O-])c1cc[c]cc1Br

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.37
CYP3A4 P08684 2/20 0.37
CTSB P07858 1/20 0.37
CYP19A1 P11511 1/20 0.36
TDP1 Q9NUW8 3/20 0.35
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
BCHE P06276 1/20 0.35
ACHE P22303 1/20 0.35
CES1 P23141 1/20 0.35
CYP2D6 P10635 1/20 0.35
AAK1 Q2M2I8 1/20 0.35
GPR35 Q9HC97 1/20 0.34
HSD17B10 Q99714 1/20 0.33
CYP1A2 P05177 1/20 0.33
PDE7A Q13946 1/20 0.33
HSP90AA1 P07900 1/20 0.33
TSHR P16473 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
SCHEMBL232839 0.83 TDP1 (0.39) ALDH1A1CYP3A4CTSBTDP1MEN1
SCHEMBL57882 0.80 TSHR (0.40) ALDH1A1CYP3A4TDP1MEN1KMT2A
SCHEMBL2783828 0.75 TDP1 (0.48) ALDH1A1CYP3A4TDP1MEN1KMT2A
SCHEMBL158733 0.75 GPR35 (0.47) ALDH1A1CYP3A4CTSBTDP1MEN1
SCHEMBL407090 0.75 TDP1 (0.48) ALDH1A1CYP3A4TDP1MEN1KMT2A
SCHEMBL29172280 0.75 PARP1 (0.37) ALDH1A1CYP3A4TDP1MEN1KMT2A
SCHEMBL231697 0.75 TSHR (0.48) ALDH1A1CYP3A4TDP1MEN1KMT2A
SCHEMBL458354 0.75 HSD17B10 (0.52) ALDH1A1CYP3A4TDP1GPR35HSD17B10
SCHEMBL6800906 0.74 TDP1 (0.38) ALDH1A1CYP3A4TDP1MEN1KMT2A
SCHEMBL3335602 0.73 ALDH1A1 (0.42) ALDH1A1TDP1MEN1KMT2ABCHE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-108276382-B Cyclin-dependent kinase inhibitor and application thereof 南京圣和药物研发有限公司 2022-10-18 CN disclosed
EP-2900645-B1 HERBICIDAL AND FUNGICIDAL 3-PHENYLISOXAZOLIN DERIVATIVES BAYER CROPSCIENCE AG (DE) 2019-08-21 EP disclosed
US-9585392-B2 3-phenylisoxazolin derivatives with herbicidal action BAYER CROPSCIENCE AG (DE) 2017-03-07 US disclosed
US-20150245615-A1 3-PHENYLISOXAZOLIN DERIVATIVES WITH HERBICIDAL ACTION BAYER CROPSCIENCE AG (DE) 2015-09-03 US disclosed
EP-2900645-A1 3-PHENYLISOXAZOLIN DERIVATIVES WITH HERBICIDAL ACTION Bayer CropScience AG (DE) 2015-08-05 EP disclosed
CN-102482221-B bicyclic and tricyclic compounds as KATII inhibitors PFIZER INC. (US) 2014-10-22 CN disclosed
US-8642777-B2 Process for producing 3-alkoxy-2-amino-6-fluorobicyclo [3.1.0] hexane-2,6-dicarboxylic acid derivative and intermediate thereof TAISHO PHARMACEUTICAL CO., LTD (JP) 2014-02-04 US disclosed
US-8350060-B2 2-amino-bicyclo[3.1.0] hexane-2, 6-dicarboxylic ester derivative Taisho Pharamceutical Co., Ltd. (JP) 2013-01-08 US disclosed
EP-2502903-A1 PROCESS FOR PRODUCING 3-ALKOXY-2-AMINO-6-FLUOROBICYCLO[3.1.0]HEXANE-2,6-DICARBOXYLIC ACID DERIVATIVE AND INTERMEDIATE THEREOF Taisho Pharmaceutical Co., Ltd. (JP) 2012-09-26 EP disclosed
US-20120238763-A1 PROCESS FOR PRODUCING 3-ALKOXY-2-AMINO-6-FLUOROBICYCLO [3.1.0] HEXANE-2,6-DICARBOXYLIC ACID DERIVATIVE AND INTERMEDIATE THEREOF TAISHO PHARMACEUTICAL CO., LTD. (JP) 2012-09-20 US disclosed
EP-1459765-B1 6-FLUOROBICYCLO 3.1.0 HEXANE DERIVATIVES TAISHO PHARMACEUTICAL CO LTD (JP) 2008-08-20 EP disclosed
US-20070021394-A1 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic ester derivative TAISHO PHARMACEUTICAL CO., LTD. (JP) 2007-01-25 US disclosed
US-7157594-B2 6-Fluorobicyclo[3.1.0]hexane derivatives TAISHO PHARMACEUTICAL CO., LTD. (JP) 2007-01-02 US disclosed
CN-1812960-A 2-amino-bicyclo [3.1.0] hexane-2, 6-dicarboxylic acid ester derivatives TAISHO PHARMACEUTICAL CO LTD (JP) 2006-08-02 CN disclosed
US-20060122065-A1 Amide compound and method of controlling plant disease with the same SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2006-06-08 US disclosed
EP-1637517-A1 2-AMINOBICYCLO 3.1.0 HEXANE-2,6-DICARBOXYLIC ESTER DERIVATIVE Taisho Pharmaceutical Co. Ltd. (JP) 2006-03-22 EP disclosed
CN-1729159-A Amide compounds and methods for controlling plant diseases SUMITOMO CHEMICAL CO (JP) 2006-02-01 CN disclosed
EP-1577290-A1 AMIDE COMPOUND AND METHOD OF CONTROLLING PLANT DISEASE WITH THE SAME Sumitomo Chemical Company, Limited (JP) 2005-09-21 EP disclosed
US-20050119345-A1 6-Fluorobicyclo[3.1.0]hexane derivatives TAISHO PHARMACEUTICAL CO., LTD. (JP) 2005-06-02 US disclosed
EP-1459765-A1 6-FLUOROBICYCLO 3.1.0 HEXANE DERIVATIVES TAISHO PHARMACEUTICAL CO., LTD (JP) 2004-09-22 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 (5 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-20060122065-A1 Amide compound and method of controlling plant disease with the same CBR3, C5, CLN6 ALDH1A1 3850/4885CYP3A4 3014/4885CTSB 2129/4885
US-20050119345-A1 6-Fluorobicyclo[3.1.0]hexane derivatives GRM1, GRM2, GRM6 ALDH1A1 531/4885CYP3A4 2052/4885CTSB 3506/4885
US-20070021394-A1 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic ester derivative GRIN2C, GRIK4, GRIN2B ALDH1A1 479/4885CYP3A4 605/4885CTSB 3999/4885
US-20120238763-A1 PROCESS FOR PRODUCING 3-ALKOXY-2-AMINO-6-FLUOROBICYCLO [3.1.0] HEXANE-2,6-DICARBOXYLIC ACID DERIVATIVE AND INTERMEDIATE THEREOF ALAD, DDC, ALDH7A1 ALDH1A1 99/4885CYP3A4 212/4885CTSB 4130/4885
US-20150245615-A1 3-PHENYLISOXAZOLIN DERIVATIVES WITH HERBICIDAL ACTION CYP4X1, CBR3, PAOX ALDH1A1 1019/4885CYP3A4 96/4885CTSB 4338/4885

“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.