SCHEMBL2085744

SCHEMBL2085744

Cc1cnc(CNCCCCS(=O)(=O)c2nc3ccccc3[nH]2)c(C)c1

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
SLC40A1 Q9NP59 6/20 0.48
ALDH1A1 P00352 1/20 0.45
TP53 P04637 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.40
CYP2C9 P11712 1/20 0.38
SMN1; SMN2 Q16637 4/20 0.37
GAA P10253 2/20 0.37
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
PKM P14618 1/20 0.35
HSD17B10 Q99714 1/20 0.35
NPC1 O15118 2/20 0.35
RAB9A P51151 2/20 0.35
POLB P06746 1/20 0.35
SLC2A1 P11166 1/20 0.35
ALOX12 P18054 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
SCHEMBL2081749 0.76 ALDH1A1 (0.39) SLC40A1ALDH1A1TP53L3MBTL1CYP2C9
SCHEMBL2081748 0.73 ALDH1A1 (0.37) SLC40A1ALDH1A1TP53L3MBTL1CYP2C9
SCHEMBL11128230 0.72 ALDH1A1 (0.59) ALDH1A1TP53L3MBTL1SMN1; SMN2GAA
SCHEMBL2084790 0.70 ALDH1A1 (0.59) ALDH1A1TP53L3MBTL1SMN1; SMN2GAA
SCHEMBL5576013 0.68 CYP2A6 (0.38) SLC40A1MEN1KMT2ASLC2A1
SCHEMBL23398172 0.67 CXCR4 (0.42) SLC40A1CYP2C9SMN1; SMN2MEN1KMT2A
SCHEMBL2084248 0.67 TP53 (0.38) SLC40A1ALDH1A1TP53GAAKMT2A
SCHEMBL13220098 0.66 L3MBTL1 (0.64) ALDH1A1TP53L3MBTL1SMN1; SMN2PKM
SCHEMBL18765398 0.65 SLC40A1 (1.00) SLC40A1
SCHEMBL23988476 0.65 CYP2C9 (0.76) ALDH1A1TP53L3MBTL1CYP2C9SMN1; SMN2

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 SLC40A1 2434/4885ALDH1A1 357/4885TP53 3821/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 SLC40A1 1604/4885ALDH1A1 424/4885TP53 2964/4885

“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.