SCHEMBL2082945

SCHEMBL2082945

O=[N+]([O-])c1cccc(-c2cccnc2CO)c1

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PDE4D Q08499 6/20 0.51
TOP1 P11387 1/20 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
PDE4C Q08493 3/20 0.47
MAPT P10636 3/20 0.46
ALDH1A1 P00352 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
KMT2A Q03164 2/20 0.45
MEN1 O00255 1/20 0.45
TDP1 Q9NUW8 1/20 0.45
LMNA P02545 1/20 0.44
TSHR P16473 1/20 0.44
NPC1 O15118 1/20 0.44
GRM5 P41594 1/20 0.44
RAB9A P51151 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
SCHEMBL7236603 0.80 PDE4D (0.61) PDE4DTOP1PDE4APDE4BBCHE
SCHEMBL27652747 0.79 PDE4D (0.53) PDE4DTOP1PDE4APDE4BBCHE
SCHEMBL23293733 0.79 MAP4K4 (0.59) PDE4DTOP1PDE4APDE4BBCHE
Bromide SCHEMBL7230528 0.79 PDE4D (0.60) PDE4DTOP1PDE4APDE4BBCHE
SCHEMBL10431290 0.79 PDE4D (0.51) PDE4DTOP1PDE4APDE4BBCHE
SCHEMBL10431289 0.79 PDE4D (0.51) PDE4DTOP1PDE4APDE4BBCHE
SCHEMBL7445324 0.78 PDE4D (0.71) PDE4DTOP1PDE4APDE4BBCHE
SCHEMBL27704588 0.78 ALDH1A1 (0.51) PDE4DTOP1PDE4APDE4BBCHE
SCHEMBL8353332 0.78 MEN1 (0.54) MAPTALDH1A1NPSR1KMT2AMEN1
SCHEMBL2082002 0.77 PDE4D (0.51) PDE4DTOP1PDE4APDE4BBCHE

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 12 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
EP-2043646-B1 (E)-N-{3-(8-Chloro-11H-10-oxa-1-aza- dibenzo[a,d]cyclohepten-5-ylidene)-propyl]-phenyl} -methanesulfonamide as a GLUCOCORTICOID RECEPTOR MODULATOR AND METHODS OF USE LILLY CO ELI (US) 2012-05-16 EP disclosed
US-8101760-B2 Glucocorticoid receptor modulator and methods of use ELI LILLY AND COMPANY (US) 2012-01-24 US disclosed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
US-20100069425-A1 GLUCOCORTICOID RECEPTOR MODULATOR AND METHODS OF USE ELI LILLY AND COMPANY (US) 2010-03-18 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
WO-2008008882-A2 GLUCOCORTICOID RECEPTOR MODULATOR AND METHODS OF USE ELI LILLY AND COMPANY (US) 2008-01-17 WO 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 (3 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 1580/4885TOP1 1381/4885PDE4A 1676/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 PDE4D 1149/4885TOP1 2915/4885PDE4A 1202/4885
US-20100069425-A1 GLUCOCORTICOID RECEPTOR MODULATOR AND METHODS OF USE NR3C1, NR3C2, MC2R PDE4D 1385/4885TOP1 1554/4885PDE4A 649/4885

“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.