SCHEMBL2082002

SCHEMBL2082002

O=Cc1ncccc1-c1cccc([N+](=O)[O-])c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDE4D Q08499 6/20 0.51
PDE4A P27815 5/20 0.51
PDE4B Q07343 1/20 0.51
BCHE P06276 1/20 0.49
ACHE P22303 1/20 0.49
TOP1 P11387 1/20 0.48
MAPT P10636 4/20 0.48
PDE4C Q08493 3/20 0.47
NPC1 O15118 2/20 0.47
RAB9A P51151 2/20 0.47
GRM5 P41594 1/20 0.47
PTPRC P08575 1/20 0.47
IDO1 P14902 1/20 0.46
CHRNB2 P17787 1/20 0.45
CHRNA5 P30532 1/20 0.45
CHRNA4 P43681 1/20 0.45
TDP1 Q9NUW8 1/20 0.45
ALDH1A1 P00352 1/20 0.45
LMNA P02545 1/20 0.44
TSHR P16473 1/20 0.44

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
SCHEMBL27652747 0.82 PDE4D (0.53) PDE4DPDE4APDE4BBCHEACHE
SCHEMBL23293733 0.79 MAP4K4 (0.59) PDE4DPDE4APDE4BBCHEACHE
SCHEMBL7445324 0.78 PDE4D (0.71) PDE4DPDE4APDE4BBCHEACHE
SCHEMBL2082945 0.77 PDE4D (0.51) PDE4DPDE4APDE4BBCHEACHE
SCHEMBL7231457 0.77 PDE4D (0.61) PDE4DPDE4APDE4BBCHEACHE
SCHEMBL7433402 0.77 PDE4A (0.65) PDE4DPDE4APDE4BBCHEACHE
SCHEMBL10431290 0.76 PDE4D (0.51) PDE4DPDE4APDE4BBCHEACHE
SCHEMBL10431289 0.76 PDE4D (0.51) PDE4DPDE4APDE4BBCHEACHE
SCHEMBL18605359 0.76 MAPT (0.52) MAPTNPC1RAB9APTPRCTDP1
SCHEMBL10119345 0.76 MAP4K4 (0.42) BCHEACHEMAPTNPC1RAB9A

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
EP-1613613-B1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS GENZYME CORP (US) 2021-06-02 EP disclosed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
EP-1613613-A4 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC (CA) 2009-03-25 EP disclosed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US disclosed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US disclosed
EP-1613613-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2006-01-11 EP disclosed
WO-2004091518-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2004-10-28 WO disclosed
US-20040209921-A1 CXCR4 chemokine receptor binding comounds ANORMED CORPORATION (CA) 2004-10-21 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 (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-20040209921-A1 CXCR4 chemokine receptor binding comounds CXCR4, CXCR1, CXCR3 PDE4D 1580/4885PDE4A 1676/4885PDE4B 1937/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 PDE4D 1149/4885PDE4A 1202/4885PDE4B 1224/4885

“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.