SCHEMBL2080657

SCHEMBL2080657

Cc1cccnc1CC(N)(Cc1ncccc1C)C1CCNCC1

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 9/20 0.40
SLC6A2 P23975 8/20 0.40
HTR1A P08908 6/20 0.40
SSTR4 P31391 2/20 0.38
HTR2C P28335 4/20 0.36
CHRM2 P08172 1/20 0.35
CHRM4 P08173 1/20 0.35
CYP3A4 P08684 1/20 0.35
CHRM5 P08912 1/20 0.35
CYP2D6 P10635 1/20 0.35
CHRM1 P11229 1/20 0.35
CHRM3 P20309 1/20 0.35
CXCR4 P61073 1/20 0.35
SLC6A3 Q01959 4/20 0.34
NOS3 P29474 1/20 0.34
NOS1 P29475 1/20 0.34
NOS2 P35228 1/20 0.34

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
SCHEMBL2086005 0.84 SSTR4 (0.40) SLC6A4SLC6A2HTR1ASSTR4CHRM2
SCHEMBL7140521 0.73 NOS3 (0.47) SSTR4CXCR4NOS3NOS1NOS2
SCHEMBL19214826 0.72 NOS3 (0.45) SLC6A4SLC6A2SSTR4CXCR4SLC6A3
SCHEMBL2083529 0.71 SLC6A2 (0.50) SLC6A4SLC6A2HTR1ACHRM2CHRM4
SCHEMBL2083712 0.70 NOS3 (0.40) SSTR4CHRM2CHRM4CHRM5CHRM1
SCHEMBL2080658 0.69 CXCR4 (0.43) SLC6A4SLC6A2HTR1ASSTR4HTR2C
SCHEMBL3304652 0.69 SLC6A4 (0.42) SLC6A4SLC6A2HTR1ASSTR4HTR2C
SCHEMBL20031862 0.69 NOS3 (0.42) SSTR4CXCR4NOS3NOS1NOS2
SCHEMBL19214821 0.68 NOS3 (0.41) SSTR4CXCR4NOS3NOS1NOS2
SCHEMBL10190919 0.68 NOS3 (0.43) SSTR4CHRM4CXCR4NOS3NOS1

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 SLC6A4 2898/4885SLC6A2 2690/4885HTR1A 557/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 SLC6A4 2328/4885SLC6A2 2411/4885HTR1A 832/4885

“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.