SCHEMBL2082045

SCHEMBL2082045

N#Cc1ncccc1N1CCCc2ccccc21

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 2/20 0.50
L3MBTL1 Q9Y468 3/20 0.47
NUDT1 P36639 1/20 0.42
KMT2A Q03164 5/20 0.41
JAK2 O60674 1/20 0.40
JAK3 P52333 1/20 0.40
PTK2 Q05397 1/20 0.40
POLB P06746 3/20 0.40
HSD17B10 Q99714 2/20 0.40
KDM4E B2RXH2 2/20 0.40
MAPT P10636 2/20 0.40
USP2 O75604 1/20 0.40
ALDH1A1 P00352 1/20 0.40
LMNA P02545 1/20 0.40
TP53 P04637 1/20 0.40
ALOX12 P18054 1/20 0.40
MAPK1 P28482 1/20 0.40
HTT P42858 1/20 0.40
GAA P10253 1/20 0.40
SMN1; SMN2 Q16637 2/20 0.39

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
SCHEMBL28506498 0.78 ROCK1 (0.54) ROCK1L3MBTL1NUDT1KMT2AJAK2
SCHEMBL10620840 0.77 ROCK1 (0.49) ROCK1L3MBTL1NUDT1KMT2AJAK2
SCHEMBL5245431 0.77 ROCK1 (0.63) ROCK1L3MBTL1NUDT1KMT2AJAK2
SCHEMBL2083080 0.74 ROCK1 (0.53) ROCK1L3MBTL1NUDT1KMT2AJAK2
SCHEMBL18012073 0.74 ROCK1 (0.64) ROCK1L3MBTL1NUDT1KMT2AJAK2
SCHEMBL21788620 0.74 ROCK1 (0.56) ROCK1L3MBTL1NUDT1KMT2AJAK2
SCHEMBL21722525 0.73 GRM1 (0.45) ROCK1L3MBTL1KMT2AHSD17B10KDM4E
SCHEMBL21722473 0.73 KDM4E (0.47) ROCK1L3MBTL1KMT2APOLBHSD17B10
SCHEMBL30307674 0.73 KDM4E (0.47) ROCK1L3MBTL1KMT2APOLBHSD17B10
SCHEMBL2084707 0.72 KCNMA1 (0.48) ROCK1L3MBTL1KMT2APOLBHSD17B10

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 ROCK1 521/4885L3MBTL1 2244/4885NUDT1 1843/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 ROCK1 496/4885L3MBTL1 2510/4885NUDT1 1651/4885

“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.