SCHEMBL3998366

SCHEMBL3998366

CN(Cc1nc2ccccc2n1CC1CCN(C(=O)OC(C)(C)C)C1)C1CCCc2cccnc21

nearest known ligand 0.66

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 17/20 0.66
NOD2 Q9HC29 1/20 0.41
NOD1 Q9Y239 1/20 0.41
FNTA P49354 2/20 0.41
FNTB P49356 2/20 0.41
KCNH2 Q12809 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
SCHEMBL4935802 0.96 CXCR4 (0.70) CXCR4NOD2NOD1FNTAFNTB
SCHEMBL4940055 0.96 CXCR4 (0.64) CXCR4NOD2NOD1FNTAFNTB
SCHEMBL4935750 0.95 CXCR4 (0.65) CXCR4NOD2NOD1FNTAFNTB
SCHEMBL3990879 0.90 CXCR4 (0.72) CXCR4KCNH2
SCHEMBL4932573 0.90 CXCR4 (0.58) CXCR4NOD2NOD1KCNH2
SCHEMBL3998369 0.89 CXCR4 (0.69) CXCR4KCNH2
SCHEMBL4276762 0.87 CXCR4 (0.60) CXCR4NOD2NOD1FNTAFNTB
SCHEMBL3993468 0.86 CXCR4 (0.69) CXCR4KCNH2
SCHEMBL3993002 0.86 CXCR4 (0.75) CXCR4KCNH2
SCHEMBL4940845 0.86 CXCR4 (0.75) CXCR4KCNH2

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1778231-A4 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2009-06-03 EP disclosed
US-20080096861-A1 Chemical Compounds SMITHKLINE BEECHAM CORPORATION (US) 2008-04-24 US disclosed
EP-1778231-A1 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2007-05-02 EP disclosed
WO-2006020415-A1 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-02-23 WO 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 (1 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-20080096861-A1 Chemical Compounds CCR5, CXCR4, CXCR3 CXCR4 2/4885NOD2 1885/4885NOD1 2488/4885

“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.