SCHEMBL2084432

SCHEMBL2084432

CC(NCCCCNC(=O)OC(C)(C)C)c1nc2ccccc2[nH]1

nearest known ligand 0.60

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
BCHE P06276 1/20 0.60
BRD4 O60885 4/20 0.47
TSHR P16473 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.44
KMT2A Q03164 1/20 0.43
ALOX12 P18054 1/20 0.43
ALDH1A1 P00352 1/20 0.43
PTPN1 P18031 1/20 0.42
ADORA3 P0DMS8 5/20 0.42

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
SCHEMBL22598624 0.84 BCHE (0.59) BCHEBRD4ALOX12ALDH1A1PTPN1
SCHEMBL2084117 0.84 BCHE (0.54) BCHEBRD4ALOX12ALDH1A1PTPN1
SCHEMBL20232505 0.83 BCHE (0.60) BCHEBRD4KMT2AALDH1A1PTPN1
SCHEMBL29642307 0.83 BCHE (0.60) BCHEBRD4KMT2AALDH1A1PTPN1
SCHEMBL8330091 0.82 TSHR (0.59) BCHETSHRL3MBTL1KMT2AALOX12
SCHEMBL6304376 0.82 TSHR (0.59) BCHETSHRL3MBTL1KMT2AALOX12
SCHEMBL4055523 0.82 BCHE (0.56) BCHEBRD4TSHRALDH1A1PTPN1
SCHEMBL4640990 0.80 BCHE (0.87) BCHEBRD4TSHRALDH1A1
SCHEMBL8329416 0.79 BCHE (0.66) BCHEALDH1A1
SCHEMBL38663445 0.79 BCHE (0.60) BCHETSHRL3MBTL1KMT2AALOX12

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 BCHE 3734/4885BRD4 2460/4885TSHR 941/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 BCHE 4360/4885BRD4 1401/4885TSHR 491/4885

“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.