SCHEMBL2694422

SCHEMBL2694422

O=C(CC(=O)N1CCC2(CCN(C3CCCCC3)CC2)C1)N1CCC(N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 3/20 0.36
ITGA2B P08514 3/20 0.36
CXCR4 P61073 2/20 0.36
OPRM1 P35372 1/20 0.36
OPRL1 P41146 1/20 0.36
ALDH1A1 P00352 2/20 0.35
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
HRH3 Q9Y5N1 5/20 0.35
L3MBTL3 Q96JM7 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
PDE3B Q13370 1/20 0.33
PDE3A Q14432 1/20 0.33
HTR2B P41595 1/20 0.32
HSD11B1 P28845 2/20 0.32
KDM4E B2RXH2 1/20 0.32

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
SCHEMBL2695440 0.96 CXCR4 (0.34) ITGB3ITGA2BCXCR4OPRM1OPRL1
SCHEMBL2695480 0.94 CXCR4 (0.36) ITGB3ITGA2BCXCR4OPRM1OPRL1
SCHEMBL14102781 0.93 CXCR4 (0.33) ITGB3ITGA2BCXCR4OPRM1OPRL1
SCHEMBL2695053 0.90 CXCR4 (0.37) ITGB3ITGA2BCXCR4OPRM1OPRL1
SCHEMBL2692831 0.89 CXCR4 (0.36) ITGB3ITGA2BCXCR4OPRM1OPRL1
SCHEMBL2693776 0.86 HRH3 (0.45) ITGB3ITGA2BCXCR4ALDH1A1MEN1
SCHEMBL2693076 0.83 CXCR4 (0.36) CXCR4OPRM1OPRL1ALDH1A1MEN1
SCHEMBL2695200 0.83 CXCR4 (0.52) ITGB3ITGA2BCXCR4ALDH1A1MEN1
SCHEMBL2693941 0.83 CXCR4 (0.41) ITGB3ITGA2BCXCR4OPRM1OPRL1
SCHEMBL2694605 0.83 CXCR4 (0.39) ITGB3ITGA2BCXCR4OPRM1OPRL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1961744-B1 BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF ONO PHARMACEUTICAL CO (JP) 2013-04-17 EP claimed
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
EP-1961744-B1 BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF ONO PHARMACEUTICAL CO (JP) 2013-04-17 EP 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

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 ITGB3 803/4885ITGA2B 1305/4885CXCR4 1/4885
US-20120207765-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF CXCR4, CXCR3, CXCR1 ITGB3 1133/4885ITGA2B 1378/4885CXCR4 1/4885

“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.