SCHEMBL2085168

SCHEMBL2085168

Cc1cccnc1CNCC1CCCN(C(=O)OC(C)(C)C)C1

nearest known ligand 0.51

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ACKR3 P25106 1/20 0.50
HTR6 P50406 7/20 0.49
BCHE P06276 4/20 0.49
FNTA P49354 1/20 0.49
FNTB P49356 1/20 0.49
KDM1A O60341 1/20 0.48
IRAK1 P51617 1/20 0.47
METTL3 Q86U44 1/20 0.45
GLS O94925 2/20 0.45
KAT7 O95251 1/20 0.44
KAT8 Q9H7Z6 1/20 0.44
CYP2C9 P11712 1/20 0.44
BACE1 P56817 2/20 0.44
CTSD P07339 1/20 0.44
TDP1 Q9NUW8 1/20 0.43

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
SCHEMBL2085416 0.90 NAMPT (0.51) FNTAFNTB
SCHEMBL2082583 0.88 KDM4E (0.54) HTR6FNTAFNTB
SCHEMBL2082202 0.83 FNTA (0.47) ACKR3HTR6BCHEFNTAFNTB
SCHEMBL2083709 0.79 GPR119 (0.51)
SCHEMBL3163538 0.77 GPR119 (0.50) ACKR3HTR6BCHEFNTAFNTB
SCHEMBL10442069 0.77 GLS (0.47) ACKR3HTR6BCHEKDM1AIRAK1
SCHEMBL5870688 0.76 ACKR3 (0.54) ACKR3HTR6BCHEKDM1AIRAK1
SCHEMBL7946350 0.76 FEN1 (0.55) ACKR3HTR6BCHEKDM1AIRAK1
SCHEMBL7946352 0.76 FEN1 (0.55) ACKR3HTR6BCHEKDM1AIRAK1
SCHEMBL29279183 0.76 HTR6 (0.51) ACKR3HTR6BCHEKDM1AIRAK1

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 ACKR3 12/4885HTR6 1403/4885BCHE 3734/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 ACKR3 9/4885HTR6 1690/4885BCHE 4360/4885

“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.