SCHEMBL2693779

SCHEMBL2693779

O=C(c1ccc(CNC2CCN(C3CCCCCC3)CC2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 3/20 0.49
HDAC1 Q13547 5/20 0.41
HDAC6 Q9UBN7 4/20 0.40
CTSD P07339 1/20 0.39
OPRD1 P41143 2/20 0.38
OPRM1 P35372 1/20 0.38
OPRK1 P41145 1/20 0.38
ACKR3 P25106 1/20 0.37
NAMPT P43490 1/20 0.37
HRH3 Q9Y5N1 1/20 0.36
SLC6A5 Q9Y345 1/20 0.36
MEN1 O00255 1/20 0.36
ALDH1A1 P00352 1/20 0.36
KMT2A Q03164 1/20 0.36
POLB P06746 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL1795085 0.93 CXCR4 (0.49) CXCR4HDAC1HDAC6CTSDOPRD1
SCHEMBL1794518 0.93 CXCR4 (0.49) CXCR4HDAC1HDAC6CTSDOPRD1
SCHEMBL1793856 0.93 CXCR4 (0.49) CXCR4HDAC1HDAC6CTSDOPRD1
SCHEMBL2694832 0.93 CXCR4 (0.49) CXCR4HDAC1HDAC6CTSDOPRD1
SCHEMBL1794701 0.92 CXCR4 (0.49) CXCR4HDAC1HDAC6CTSDOPRD1
SCHEMBL2694821 0.89 CXCR4 (0.49) CXCR4HDAC1HDAC6CTSDOPRD1
SCHEMBL2694824 0.89 CXCR4 (0.49) CXCR4HDAC1HDAC6CTSDOPRD1
SCHEMBL1795940 0.88 CXCR4 (0.52) CXCR4HDAC1HDAC6CTSDOPRD1
SCHEMBL1795248 0.88 CXCR4 (0.45) CXCR4HDAC1HDAC6CTSDOPRD1
SCHEMBL1793602 0.87 CXCR4 (0.49) CXCR4HDAC1CTSDOPRD1OPRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120207765-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2012-08-16 US claimed
US-20090169567-A1 BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF ONO PHARMACEUTICAL CO., LTD., (JP) 2009-07-02 US claimed
EP-1961744-A1 BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2008-08-27 EP claimed
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 1/4885HDAC1 1599/4885HDAC6 1919/4885
US-20120207765-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF CXCR4, CXCR3, CXCR1 CXCR4 1/4885HDAC1 2322/4885HDAC6 2319/4885

“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.