SCHEMBL4494498

SCHEMBL4494498

COC(=O)[C@H](O)Cc1cc(C)c(N)c([N+](=O)[O-])c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.46
RECQL P46063 2/20 0.38
HTT P42858 1/20 0.37
PDGFRB P09619 1/20 0.36
FGFR1 P11362 1/20 0.36
PDGFRA P16234 1/20 0.36
FLT1 P17948 1/20 0.36
FGFR3 P22607 1/20 0.36
KDR P35968 1/20 0.36
MAPT P10636 2/20 0.36
LMNA P02545 2/20 0.35
KDM4E B2RXH2 1/20 0.35
MEN1 O00255 1/20 0.35
G6PD P11413 1/20 0.35
PKM P14618 1/20 0.35
MAPK1 P28482 1/20 0.35
KMT2A Q03164 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
RXFP1 Q9HBX9 1/20 0.35
APOBEC3G Q9HC16 1/20 0.35

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
SCHEMBL3352383 0.85 FBP1 (0.39) ALDH1A1RECQLMAPTLMNAFBP1
SCHEMBL3351615 0.85 FBP1 (0.39) ALDH1A1RECQLMAPTLMNAFBP1
SCHEMBL3351604 0.85 FBP1 (0.39) ALDH1A1RECQLMAPTLMNAFBP1
SCHEMBL2165245 0.85 SLC7A5 (0.36) ALDH1A1MAPTKDM4EMEN1MAPK1
SCHEMBL1205596 0.79 CA12 (0.36) ALDH1A1MAPTLMNAKDM4ENPSR1
SCHEMBL13030987 0.76 GSTP1 (0.51) ALDH1A1
SCHEMBL4510515 0.75 CFTR (0.35)
SCHEMBL29749613 0.75 MAPT (0.42) ALDH1A1RECQLHTTMAPTLMNA
SCHEMBL22090005 0.74 ALDH1A1 (0.44) ALDH1A1RECQLHTTMAPTLMNA
SCHEMBL2163978 0.73 L3MBTL1 (0.41) ALDH1A1LMNAKDM4EMEN1KMT2A

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
US-7528129-B2 CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-05-05 US disclosed
EP-1940824-A1 SELECTED CGRP ANTAGONISTS METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-07-09 EP disclosed
EP-1863799-A1 CGRP-ANTAGONISTS, PROCESS FOR THEIR PREPARATION AS WELL AS THEIR USE AS MEDICAMENTS Boehringer Ingelheim International GmbH (DE) 2007-12-12 EP disclosed
WO-2007045672-A1 SELECTED CGRP ANTAGONISTS METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-04-26 WO disclosed
EP-1770091-A1 CGRP-antagonists, process for their preparation as well as their use as medicaments Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2007-04-04 EP disclosed
EP-1740577-A2 SELECTED CGRP ANTAGONISTS, METHODS FOR THE PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-01-10 EP disclosed
US-20060252931-A1 New CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-11-09 US disclosed
WO-2006100009-A1 CGRP ANTAGONISTS, METHOD FOR THE PRODUCTION THEREOF, AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-09-28 WO disclosed
WO-2005103037-A2 SELECTED CGRP ANTAGONISTS, METHODS FOR THE PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-11-03 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-20060252931-A1 New CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA ALDH1A1 1872/4885RECQL 435/4885HTT 2094/4885

“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.