SCHEMBL2693776

SCHEMBL2693776

O=C(C1CCC(N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1)N1CCC2(CCN(C3CCCCC3)CC2)C1

nearest known ligand 0.45

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 9/20 0.45
GRM5 P41594 1/20 0.37
ITGB3 P05106 2/20 0.36
ITGA2B P08514 2/20 0.36
CCR4 P51679 1/20 0.36
CXCR4 P61073 2/20 0.36
MEN1 O00255 1/20 0.34
ALDH1A1 P00352 1/20 0.34
KMT2A Q03164 1/20 0.34
EPHX2 P34913 1/20 0.34
TACR3 P29371 1/20 0.33

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
SCHEMBL2697424 0.88 HRH3 (0.43) HRH3GRM5ITGB3ITGA2BCCR4
SCHEMBL2697421 0.88 HRH3 (0.43) HRH3GRM5ITGB3ITGA2BCCR4
SCHEMBL2695480 0.86 CXCR4 (0.36) HRH3ITGB3ITGA2BCXCR4MEN1
SCHEMBL2694422 0.86 ITGB3 (0.36) HRH3ITGB3ITGA2BCXCR4MEN1
SCHEMBL2693076 0.86 CXCR4 (0.36) HRH3CXCR4MEN1ALDH1A1KMT2A
SCHEMBL2695053 0.85 CXCR4 (0.37) HRH3ITGB3ITGA2BCXCR4MEN1
SCHEMBL2692831 0.84 CXCR4 (0.36) HRH3ITGB3ITGA2BCXCR4MEN1
SCHEMBL2695440 0.84 CXCR4 (0.34) HRH3ITGB3ITGA2BCXCR4MEN1
SCHEMBL4206746 0.83 HRH3 (0.43) HRH3GRM5ITGB3ITGA2BCCR4
SCHEMBL4213644 0.82 HRH3 (0.42) HRH3GRM5ITGB3ITGA2BCCR4

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 14 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-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
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 HRH3 513/4885GRM5 509/4885ITGB3 803/4885
US-20120207765-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF CXCR4, CXCR3, CXCR1 HRH3 548/4885GRM5 541/4885ITGB3 1133/4885

“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.