SCHEMBL40529

SCHEMBL40529

O=C(CBr)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.81

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.81
SRD5A2 P31213 1/20 0.60
MEN1 O00255 6/20 0.56
KMT2A Q03164 6/20 0.56
NPC1 O15118 1/20 0.54
MAPT P10636 1/20 0.54
MAPK1 P28482 1/20 0.54
RAB9A P51151 1/20 0.54
NPSR1 Q6W5P4 1/20 0.54
MYOC Q99972 1/20 0.54
POLB P06746 1/20 0.54
HSPB1 P04792 1/20 0.53
KDM4E B2RXH2 1/20 0.52
MMP13 P45452 1/20 0.51
SMN1; SMN2 Q16637 1/20 0.50
CES1 P23141 1/20 0.50
CA1 P00915 1/20 0.49
CA2 P00918 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
MAOB P27338 1/20 0.48

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
SCHEMBL73490 0.90 GSK3B (1.00) GSK3BSRD5A2MAPK1CES1CA1
SCHEMBL4456929 0.86 GSK3B (0.59) GSK3BSRD5A2MEN1KMT2AKDM4E
SCHEMBL7369237 0.85 GSK3B (0.89) GSK3BSRD5A2MAPK1POLBCES1
Methylsulfanylmethane SCHEMBL28782214 0.85 GSK3B (0.89) GSK3BMEN1KMT2AMAPTMAPK1
SCHEMBL204218 0.84 GSK3B (0.70) GSK3BKMT2AMAPTRAB9ASMN1; SMN2
SCHEMBL9788763 0.84 SRD5A2 (0.60) GSK3BSRD5A2MEN1KMT2ANPC1
SCHEMBL10943864 0.81 SRD5A2 (0.87) SRD5A2MEN1KMT2ANPC1MAPT
Acetonitrile SCHEMBL27927677 0.81 GSK3B (0.81) GSK3BMEN1KMT2ANPC1MAPT
SCHEMBL8610274 0.80 GSK3B (0.62) GSK3BMEN1KMT2ANPC1MAPT
SCHEMBL28561063 0.80 SRD5A2 (0.90) SRD5A2MEN1KMT2ANPC1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012006038-A2 AGENTS AND COMPOUNDS FOR IMAGING AND OTHER APPLICATIONS, AND METHODS OF USE AND SYNTHESIS THEREOF THE BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2012-01-12 WO disclosed
US-20110059970-A1 4-PHENYL-1,3-THIAZOLES AND 4-PHENYL-1,3-OXAZOLES DERIVATIVES AS CANNABINOID RECEPTOR LIGANDS IPSEN PHARMA S.A.S. (FR) 2011-03-10 US disclosed
EP-2201007-A1 CANNABINOID RECEPTOR LIGANDS IPSEN PHARMA S.A.S. (FR) 2010-06-30 EP disclosed
WO-2009071753-A1 CANNABINOID RECEPTOR LIGANDS IPSEN PHARMA S.A.S. (FR) 2009-06-11 WO disclosed
US-7534805-B2 Imidazole derivatives, their preparation and their use as medicaments SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2009-05-19 US disclosed
EP-1638943-B1 NOVEL IMIDAZOLE DERIVATIVES, THE PRODUCTION THEREOF, AND THE USE OF THE SAME AS A MEDICAMENT SOD CONSEILS RECH APPLIC (FR) 2008-08-06 EP disclosed
US-20070066542-A1 Novel imidazole derivatives, their preparation and their use as medicaments SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATION SCIENTIFIQUES (S.C.R.A.S.) (FR) 2007-03-22 US disclosed
EP-1638943-A2 NOVEL IMIDAZOLE DERIVATIVES, THE PRODUCTION THEREOF, AND THE USE OF THE SAME AS A MEDICAMENT Société de Conseils de Recherches et d'Applications Scientifiques ( S.C.R.A.S.) (FR) 2006-03-29 EP disclosed
WO-2004106307-A2 NOVEL IMIDAZOLE DERIVATIVES, THE PRODUCTION THEREOF, AND THE USE OF THE SAME AS A MEDICAMENT SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2004-12-09 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 (2 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-20110059970-A1 4-PHENYL-1,3-THIAZOLES AND 4-PHENYL-1,3-OXAZOLES DERIVATIVES AS CANNABINOID RECEPTOR LIGANDS CNR1, CNR2, NPY1R GSK3B 840/4885SRD5A2 1850/4885MEN1 3526/4885
US-20070066542-A1 Novel imidazole derivatives, their preparation and their use as medicaments MIF, MCL1, PPIP5K2 GSK3B 3495/4885SRD5A2 4128/4885MEN1 280/4885

“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.