SCHEMBL12583282

SCHEMBL12583282

O=[N+]([O-])c1ccc(-c2cc3ccccc3c(-c3c(CBr)c(-c4ccc([N+](=O)[O-])cc4)cc4ccccc34)c2CBr)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.44
TSHR P16473 1/20 0.44
SMN1; SMN2 Q16637 3/20 0.44
MAPT P10636 3/20 0.42
ALDH1A1 P00352 2/20 0.42
CYP3A4 P08684 1/20 0.41
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
LMNA P02545 1/20 0.40
HTT P42858 1/20 0.40
RECQL P46063 1/20 0.40
TNKS O95271 2/20 0.40
TNKS2 Q9H2K2 2/20 0.40
PARP2 Q9UGN5 2/20 0.40
PARP1 P09874 1/20 0.40
CSNK2A2 P19784 1/20 0.40
CSNK2B P67870 1/20 0.40
CSNK2A1 P68400 1/20 0.40
ADORA3 P0DMS8 1/20 0.40
ADORA2A P29274 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
SCHEMBL12583275 0.81 GPR84 (0.51) MAPTALDH1A1MEN1KMT2ALMNA
SCHEMBL2979510 0.80 GPR84 (0.49) MAPTALDH1A1MEN1KMT2ALMNA
SCHEMBL31275912 0.80 GPR84 (0.49) MAPTALDH1A1MEN1KMT2ALMNA
SCHEMBL12583221 0.80 SMN1; SMN2 (0.49) TDP1TSHRSMN1; SMN2MAPTALDH1A1
SCHEMBL23235652 0.79 CYP3A4 (0.56) TDP1TSHRSMN1; SMN2MAPTALDH1A1
SCHEMBL12583038 0.78 GPR84 (0.54) SMN1; SMN2MAPTALDH1A1MEN1KMT2A
SCHEMBL12642229 0.77 GPR84 (0.40) MEN1KMT2ARECQL
SCHEMBL12583341 0.76 GPR84 (0.51) ALDH1A1CYP3A4MEN1KMT2A
SCHEMBL12583327 0.74 KIF11 (0.41) TDP1SMN1; SMN2MAPTALDH1A1CYP3A4
SCHEMBL12583036 0.74 GPR84 (0.55) TDP1SMN1; SMN2MAPTALDH1A1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8716524-B2 Optically active quaternary ammonium salt having axial asymmetry and process for producing a-amino acid and derivative thereof with the same NAGASE & CO., LTD (JP) 2014-05-06 US disclosed
US-8716524-B2 Optically active quaternary ammonium salt having axial asymmetry and process for producing a-amino acid and derivative thereof with the same NAGASE & CO., LTD (JP) 2014-05-06 US disclosed
US-20110152562-A1 OPTICALLY ACTIVE QUATERNARY AMMONIUM SALT HAVING AXIAL ASYMMETRY AND PROCESS FOR PRODUCING a-AMINO ACID AND DERIVATIVE THEREOF WITH THE SAME NAGASE & CO., LTD. (JP) 2011-06-23 US disclosed
US-7928224-B2 Optically active quaternary ammonium salt having axial asymmetry and process for producing α-amino acid and derivative thereof with the same NAGASE & CO., LTD (JP) 2011-04-19 US disclosed
US-20070161624-A1 Optically active quaternary ammonium salt having axial asymmetry and process for producing alpha-amino acid and derivative thereof with the same KISHIDA CHEMICAL CO., LTD. (JP) 2007-07-12 US disclosed
US-20070161624-A1 Optically active quaternary ammonium salt having axial asymmetry and process for producing alpha-amino acid and derivative thereof with the same KISHIDA CHEMICAL CO., LTD. (JP) 2007-07-12 US disclosed
US-20070135654-A1 OPTICALLY ACTIVE QUATERNARY AMMONIUM SALT HAVING AXIAL ASYMMETRY AND PROCESS FOR PRODUCING alpha-AMINO ACID AND DERIVATIVE THEREOF WITH THE SAME NAGASE & CO., LTD (JP) 2007-06-14 US disclosed
US-20070135654-A1 OPTICALLY ACTIVE QUATERNARY AMMONIUM SALT HAVING AXIAL ASYMMETRY AND PROCESS FOR PRODUCING alpha-AMINO ACID AND DERIVATIVE THEREOF WITH THE SAME NAGASE & CO., LTD (JP) 2007-06-14 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 (3 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-20070135654-A1 OPTICALLY ACTIVE QUATERNARY AMMONIUM SALT HAVING AXIAL ASYMMETRY AND PROCESS FOR PRODUCING alpha-AMINO ACID AND DERIVATIVE THEREOF WITH THE SAME BCAT1, BCAT2, AADAT TDP1 3552/4885TSHR 4050/4885SMN1; SMN2 3390/4885
US-20110152562-A1 OPTICALLY ACTIVE QUATERNARY AMMONIUM SALT HAVING AXIAL ASYMMETRY AND PROCESS FOR PRODUCING a-AMINO ACID AND DERIVATIVE THEREOF WITH THE SAME BCAT1, AADAT, BCAT2 TDP1 3444/4885TSHR 4016/4885SMN1; SMN2 3497/4885
US-20070161624-A1 Optically active quaternary ammonium salt having axial asymmetry and process for producing alpha-amino acid and derivative thereof with the same BCAT1, BCAT2, AADAT TDP1 3552/4885TSHR 4050/4885SMN1; SMN2 3390/4885

“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.