SCHEMBL2084790

SCHEMBL2084790

NCCCCS(=O)(=O)c1nc2ccccc2[nH]1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.59
TP53 P04637 2/20 0.59
L3MBTL1 Q9Y468 1/20 0.54
CXCR4 P61073 1/20 0.42
LMNA P02545 3/20 0.42
KMT2A Q03164 2/20 0.42
GAA P10253 1/20 0.42
POLB P06746 1/20 0.41
MASP2 O00187 1/20 0.41
MEN1 O00255 1/20 0.41
NUDT1 P36639 1/20 0.41
AOC3 Q16853 1/20 0.41
PLAUR Q03405 1/20 0.41
HSD17B10 Q99714 3/20 0.40
KDM4E B2RXH2 2/20 0.40
NPC1 O15118 1/20 0.40
ABCB11 O95342 1/20 0.40
PKM P14618 1/20 0.40
RAB9A P51151 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40

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
SCHEMBL11128230 0.85 ALDH1A1 (0.59) ALDH1A1TP53L3MBTL1LMNAKMT2A
SCHEMBL10465100 0.79 L3MBTL1 (0.54) ALDH1A1TP53L3MBTL1LMNAKMT2A
SCHEMBL13220098 0.78 L3MBTL1 (0.64) ALDH1A1TP53L3MBTL1LMNAPOLB
SCHEMBL11149896 0.76 L3MBTL1 (0.67) ALDH1A1TP53L3MBTL1LMNAKMT2A
SCHEMBL330024 0.76 L3MBTL1 (0.70) ALDH1A1TP53L3MBTL1LMNAKMT2A
SCHEMBL9439198 0.74 ALDH1A1 (0.67) ALDH1A1TP53L3MBTL1LMNAKMT2A
SCHEMBL12214433 0.74 TP53 (1.00) ALDH1A1TP53L3MBTL1LMNAKMT2A
SCHEMBL830431 0.74 L3MBTL1 (0.68) ALDH1A1TP53L3MBTL1LMNAKMT2A
SCHEMBL29815201 0.74 L3MBTL1 (0.68) ALDH1A1TP53L3MBTL1LMNAKMT2A
SCHEMBL7209149 0.74 ALDH1A1 (0.59) ALDH1A1TP53L3MBTL1LMNAGAA

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 ALDH1A1 357/4885TP53 3821/4885L3MBTL1 2244/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 ALDH1A1 424/4885TP53 2964/4885L3MBTL1 2510/4885

“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.