SCHEMBL2082282

SCHEMBL2082282

N#Cc1ccc(CNC2CCCc3cccnc32)c(CO)c1

nearest known ligand 0.54

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 2/20 0.54
HDAC6 Q9UBN7 2/20 0.54
CXCR4 P61073 5/20 0.42
P2RX7 Q99572 4/20 0.39
ALDH1A1 P00352 3/20 0.37
LMNA P02545 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
KMT2A Q03164 1/20 0.35
ADORA2A P29274 1/20 0.35
DHODH Q02127 1/20 0.34
SCN1A P35498 1/20 0.33
SCN5A Q14524 1/20 0.33
SCN8A Q9UQD0 1/20 0.33
TRPM8 Q7Z2W7 1/20 0.33
KDM4E B2RXH2 1/20 0.33

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
SCHEMBL2085657 0.83 ALDH1A1 (0.52) ALDH1A1LMNAL3MBTL1KMT2ADHODH
SCHEMBL4070374 0.82 HDAC1 (0.64) HDAC1HDAC6CXCR4ALDH1A1LMNA
SCHEMBL3373416 0.81 HDAC1 (0.55) HDAC1HDAC6CXCR4ALDH1A1KDM4E
SCHEMBL2083502 0.79 HDAC1 (0.56) HDAC1HDAC6CXCR4P2RX7L3MBTL1
SCHEMBL31064876 0.78 HDAC1 (0.54) HDAC1HDAC6CXCR4P2RX7ALDH1A1
SCHEMBL30379489 0.73 HDAC1 (0.61) HDAC1HDAC6CXCR4P2RX7ADORA2A
SCHEMBL13909820 0.73 HDAC1 (0.76) HDAC1HDAC6CXCR4P2RX7ALDH1A1
SCHEMBL31380403 0.72 HDAC1 (0.71) HDAC1HDAC6CXCR4P2RX7ALDH1A1
SCHEMBL3804425 0.72 HDAC1 (0.57) HDAC1HDAC6CXCR4ALDH1A1KMT2A
SCHEMBL3996453 0.71 HDAC1 (0.56) HDAC1HDAC6CXCR4P2RX7ADORA2A

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 HDAC1 1911/4885HDAC6 3403/4885CXCR4 1/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 HDAC1 1565/4885HDAC6 2532/4885CXCR4 1/4885

“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.