SCHEMBL1698972

SCHEMBL1698972

O=[N+]([O-])c1ccc(-n2cnc(CO)c2)cc1

nearest known ligand 0.52

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.52
POLB P06746 1/20 0.52
PDE3B Q13370 1/20 0.48
PDE3A Q14432 1/20 0.48
HTR2A P28223 1/20 0.42
HTR2C P28335 1/20 0.42
HTR2B P41595 1/20 0.42
TSHR P16473 1/20 0.40
ALDH1A1 P00352 3/20 0.39
HTT P42858 2/20 0.39
TP53 P04637 1/20 0.39
ENPP2 Q13822 3/20 0.38
KDM4E B2RXH2 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
TLR2 O60603 1/20 0.38
TLR1 Q15399 1/20 0.38

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
SCHEMBL22465893 0.80 HTR2A (0.42) MAPTPOLBHTR2AHTR2CHTR2B
SCHEMBL7886140 0.79 TLR2 (0.45) MAPTPOLBALDH1A1HTTSMN1; SMN2
SCHEMBL3745954 0.78 ALDH1A1 (0.44) MAPTPOLBALDH1A1HTTTLR2
SCHEMBL10615593 0.77 ALDH1A1 (0.40) MAPTPOLBALDH1A1HTTSMN1; SMN2
SCHEMBL27436246 0.77 TDP1 (0.47) HTR2AHTR2CHTR2BKDM4E
SCHEMBL1037500 0.76 HTT (0.51) MAPTPOLBHTR2AHTR2CHTR2B
SCHEMBL17541239 0.76 TLR2 (0.41) MAPTPOLBENPP2TLR2TLR1
SCHEMBL10153274 0.76 ALDH1A1 (0.46) MAPTPOLBALDH1A1HTTSMN1; SMN2
SCHEMBL2173293 0.76 PDE3B (0.50) MAPTPDE3BPDE3AKDM4E
SCHEMBL1698763 0.76 PDE3B (0.50) MAPTPDE3BPDE3AKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8349873-B2 Factor XA inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2013-01-08 US disclosed
US-8349873-B2 Factor XA inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2013-01-08 US disclosed
US-20120088795-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2012-04-12 US disclosed
US-20120088795-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2012-04-12 US disclosed
US-8063077-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-11-22 US disclosed
US-8063077-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-11-22 US disclosed
US-20110118244-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-05-19 US disclosed
US-20100249117-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2010-09-30 US disclosed
US-20100249117-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2010-09-30 US disclosed
US-7763608-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2010-07-27 US disclosed
US-20070259924-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2007-11-08 US disclosed
US-20070259924-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2007-11-08 US disclosed
US-6683097-B2 AFFINITY TO NMDA (N-METHYL-D-ASPARTATE)-RECEPTOR SUBTYPE SELECTIVE BLOCKERS; MEDIATING PROCESSES UNDERLYING DEVELOPMENT OF CENTRAL NERVOUS SYSTEM AS WELL AS LEARNING AND MEMORY FORMATION HOFFMANN-LA ROCHE INC. 2004-01-27 US disclosed
US-6667335-B2 NMDA (N-methyl-D-aspartate)-receptor subtype selective blockers HOFFMANN-LA ROCHE INC. 2003-12-23 US disclosed
EP-1358165-A1 IMIDAZOLE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-11-05 EP disclosed
US-20030191311-A1 A 5-(imidazol-1-yl-methyl)-pyridine derivatives for treating an NMDA-receptor-mediated disease, neurodegeneration disorder caused by stroke or brain trauma, Alzheimer's disease, Parkinson's disease, Huntington's disease EVOTEC INTERNATIONAL GMBH (DE) 2003-10-09 US disclosed
US-20030187268-A1 Imidazole derivatives EVOTEC INTERNATIONAL GMBH (DE) 2003-10-02 US disclosed
US-6610723-B2 Such as 3-(3,4-dimethyl-phenyl)-5-(2-methyl-imidazol-1-yl-methyl)-pyridine having affinity to N-methyl-D-aspartate-receptor subtype selective blockers; central nervous system; learning, memory, neurodegeneration HOFFMANN-LA ROCHE INC. 2003-08-26 US disclosed
US-20020151715-A1 Imidazole derivatives EVOTEC INTERNATIONAL GMBH (DE) 2002-10-17 US disclosed
WO-2002060877-A1 IMIDAZOLE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-08-08 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 (7 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-20030191311-A1 A 5-(imidazol-1-yl-methyl)-pyridine derivatives for treating an NMDA-receptor-mediated disease, neurodegeneration disorder caused by stroke or brain trauma, Alzheimer's disease, Parkinson's disease, Huntington's disease GRIN1, GRIN2B, GRIN3B MAPT 101/4885POLB 3234/4885PDE3B 2740/4885
US-20110118244-A2 FACTOR XA INHIBITORS TFPI, F12, F11 MAPT 4551/4885POLB 3219/4885PDE3B 154/4885
US-20020151715-A1 Imidazole derivatives GRIN2B, GRIN1, GRIN2A MAPT 448/4885POLB 3015/4885PDE3B 1701/4885
US-20100249117-A1 FACTOR XA INHIBITORS TFPI, F12, F11 MAPT 4551/4885POLB 3219/4885PDE3B 154/4885
US-20070259924-A1 FACTOR XA INHIBITORS TFPI, F12, F11 MAPT 4551/4885POLB 3219/4885PDE3B 154/4885
US-20120088795-A1 FACTOR XA INHIBITORS TFPI, F12, F11 MAPT 4551/4885POLB 3219/4885PDE3B 154/4885
US-20030187268-A1 Imidazole derivatives GRIN2B, GRIN1, GRIN2A MAPT 448/4885POLB 3015/4885PDE3B 1701/4885

“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.