SCHEMBL4614040

SCHEMBL4614040

O=[N+]([O-])c1cc2c(Br)cc1CCc1cc([N+](=O)[O-])c(cc1Br)CC2

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.50
MAPT P10636 2/20 0.50
CYP3A4 P08684 3/20 0.41
CYP1A2 P05177 1/20 0.41
TYMS P04818 1/20 0.40
HSD17B10 Q99714 2/20 0.38
ALOX15 P16050 1/20 0.38
CTSB P07858 1/20 0.37
PKM P14618 1/20 0.37
TSHR P16473 2/20 0.36
GPR35 Q9HC97 1/20 0.36
MAPK1 P28482 1/20 0.36
CYP2D6 P10635 1/20 0.35
TDP1 Q9NUW8 1/20 0.34

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
SCHEMBL4612215 0.87 ALDH1A1 (0.41) ALDH1A1MAPTCYP3A4CYP1A2TYMS
SCHEMBL22028064 0.85 ALDH1A1 (0.61) ALDH1A1MAPTCYP3A4CYP1A2TYMS
SCHEMBL30997742 0.85 ALDH1A1 (0.61) ALDH1A1MAPTCYP3A4CYP1A2TYMS
SCHEMBL14441391 0.79 HSD17B10 (0.42) ALDH1A1MAPTCYP3A4CYP1A2HSD17B10
SCHEMBL3519263 0.78 MAPT (0.57) ALDH1A1MAPTCYP3A4CYP1A2TYMS
SCHEMBL17971149 0.74 HTR2A (0.34) ALDH1A1MAPT
SCHEMBL34474086 0.72 MAPT (0.51) ALDH1A1MAPTCYP3A4CYP1A2TYMS
SCHEMBL7162505 0.72 TYMS (0.53) ALDH1A1MAPTCYP3A4CYP1A2TYMS
SCHEMBL1090688 0.72 ALDH1A1 (0.51) ALDH1A1MAPTCYP3A4CYP1A2TYMS
SCHEMBL19046358 0.71 TYMS (0.49) ALDH1A1MAPTCYP3A4CYP1A2TYMS

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1633762-B1 Paracyclophanes JOHNSON MATTHEY PLC (GB) 2008-10-29 EP disclosed
US-7256302-B2 Catalyst ligand with groups on one or both of the benzene rings in a paracyclophane structure; high activity and selectivity for asymmetric reactions, facilitate chiral resolution JOHNSON MATTHEY PLC (GB) 2007-08-14 US disclosed
US-7256302-B2 Catalyst ligand with groups on one or both of the benzene rings in a paracyclophane structure; high activity and selectivity for asymmetric reactions, facilitate chiral resolution JOHNSON MATTHEY PLC (GB) 2007-08-14 US disclosed
US-7256302-B2 Catalyst ligand with groups on one or both of the benzene rings in a paracyclophane structure; high activity and selectivity for asymmetric reactions, facilitate chiral resolution JOHNSON MATTHEY PLC (GB) 2007-08-14 US disclosed
US-20060229473-A1 Catalyst ligand with groups on one or both of the benzene rings in a paracyclophane structure; high activity and selectivity for asymmetric reactions, facilitate chiral resolution JOHNSON MATTHEY PLC (GB) 2006-10-12 US disclosed
EP-1633762-A1 LIGANDS JOHNSON MATTHEY PUBLIC LIMITED COMPANY (GB) 2006-03-15 EP disclosed
WO-2004111065-A1 LIGANDS JOHNSON MATTHEY PLC (GB) 2004-12-23 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 (1 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-20060229473-A1 Catalyst ligand with groups on one or both of the benzene rings in a paracyclophane structure; high activity and selectivity for asymmetric reactions, facilitate chiral resolution C1S, CCR1, CYC1 ALDH1A1 912/4885MAPT 4832/4885CYP3A4 311/4885

“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.