SCHEMBL2081748

SCHEMBL2081748

Cc1cnc(CC(N)(CCCCS(=O)(=O)c2nc3ccccc3[nH]2)c2nccc3ccccc23)c(C)c1

nearest known ligand 0.37

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.37
TP53 P04637 1/20 0.37
SLC40A1 Q9NP59 1/20 0.33
CYP2C9 P11712 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.30

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 0.79 ALDH1A1 (0.39) ALDH1A1TP53SLC40A1CYP2C9L3MBTL1
SCHEMBL2085744 0.73 SLC40A1 (0.48) ALDH1A1TP53SLC40A1CYP2C9L3MBTL1
SCHEMBL2083840 0.71 CYP3A4 (0.31)
SCHEMBL11128230 0.64 ALDH1A1 (0.59) ALDH1A1TP53L3MBTL1
SCHEMBL2084790 0.64 ALDH1A1 (0.59) ALDH1A1TP53L3MBTL1
SCHEMBL23428741 0.62 ALDH1A1 (0.45) ALDH1A1CYP2C9
SCHEMBL2084402 0.61 SLC40A1 (0.41) ALDH1A1SLC40A1L3MBTL1
SCHEMBL23428740 0.61 CXCR4 (0.36) SLC40A1
SCHEMBL13220098 0.59 L3MBTL1 (0.64) ALDH1A1TP53L3MBTL1
SCHEMBL12898036 0.58 ALDH1A1 (0.47) ALDH1A1TP53CYP2C9L3MBTL1

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
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US claimed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US claimed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US claimed
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
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
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 3821/4885SLC40A1 2434/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 ALDH1A1 424/4885TP53 2964/4885SLC40A1 1604/4885

“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.