SCHEMBL2694136

SCHEMBL2694136

O=C(c1ncc[nH]1)N(Cc1ccc(CN[C@H]2CC[C@H](N3CCC=CCC3)CC2)cc1)Cc1ncc[nH]1

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 3/20 0.41
CTSD P07339 1/20 0.35
HRH3 Q9Y5N1 1/20 0.33
HTR2B P41595 2/20 0.32
CD38 P28907 1/20 0.31
LTA4H P09960 1/20 0.31
SLC2A1 P11166 1/20 0.30
NAMPT P43490 1/20 0.30
HTT P42858 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30
OPRM1 P35372 1/20 0.30
OPRD1 P41143 1/20 0.30
OPRK1 P41145 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
SCHEMBL2694141 1.00 CXCR4 (0.41) CXCR4CTSDHRH3HTR2BCD38
SCHEMBL2694254 0.93 CXCR4 (0.41) CXCR4CTSDHRH3SLC2A1NAMPT
SCHEMBL2694258 0.93 CXCR4 (0.41) CXCR4CTSDHRH3SLC2A1NAMPT
SCHEMBL2697478 0.93 CXCR4 (0.41) CXCR4CTSDHRH3SLC2A1NAMPT
SCHEMBL2697476 0.93 CXCR4 (0.41) CXCR4CTSDHRH3SLC2A1NAMPT
SCHEMBL2694824 0.93 CXCR4 (0.49) CXCR4CTSDHRH3HTR2BNAMPT
SCHEMBL2694821 0.93 CXCR4 (0.49) CXCR4CTSDHRH3HTR2BNAMPT
SCHEMBL1794701 0.86 CXCR4 (0.49) CXCR4CTSDHRH3HTR2BNAMPT
SCHEMBL1794988 0.86 CXCR4 (0.47) CXCR4CTSDHRH3CD38NAMPT
SCHEMBL1797248 0.86 CXCR4 (0.47) CXCR4CTSDHRH3CD38NAMPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8519124-B2 Chemokine receptor antagonists and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2013-08-27 US disclosed
US-8519124-B2 Chemokine receptor antagonists and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2013-08-27 US disclosed
US-20120207765-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2012-08-16 US disclosed
US-20120207765-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2012-08-16 US disclosed
US-8168783-B2 Chemokine receptor antagonists and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2012-05-01 US disclosed
US-8168783-B2 Chemokine receptor antagonists and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2012-05-01 US disclosed
US-8168783-B2 Chemokine receptor antagonists and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2012-05-01 US disclosed
US-20090169567-A1 BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF ONO PHARMACEUTICAL CO., LTD., (JP) 2009-07-02 US disclosed
US-20090169567-A1 BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF ONO PHARMACEUTICAL CO., LTD., (JP) 2009-07-02 US disclosed
US-20090169567-A1 BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF ONO PHARMACEUTICAL CO., LTD., (JP) 2009-07-02 US disclosed
EP-1961744-A1 BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2008-08-27 EP disclosed
EP-1961744-A1 BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2008-08-27 EP 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-20090169567-A1 BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF CXCR4, CXCL12, CXCR3 CXCR4 1/4885CTSD 3136/4885HRH3 513/4885
US-20120207765-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF CXCR4, CXCR3, CXCR1 CXCR4 1/4885CTSD 3050/4885HRH3 548/4885

“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.