SCHEMBL2694751

SCHEMBL2694751

O=C(CN1CCC(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1)N1CCC2(CCN(C3CCCCC3)CC2)C1

nearest known ligand 0.36

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 2/20 0.36
OPRM1 P35372 2/20 0.36
OPRL1 P41146 2/20 0.36
PARP1 P09874 2/20 0.35
HRH3 Q9Y5N1 5/20 0.33
KDM4E B2RXH2 2/20 0.33
ALDH1A1 P00352 2/20 0.33
MAPT P10636 1/20 0.33
HPGD P15428 1/20 0.33
HSD17B10 Q99714 1/20 0.33
HTR2B P41595 2/20 0.32
CCNT1 O60563 1/20 0.31
CDK9 P50750 1/20 0.31
ITGB3 P05106 1/20 0.31
ITGA2B P08514 1/20 0.31

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
SCHEMBL14102796 0.93 CXCR4 (0.33) CXCR4OPRM1OPRL1PARP1HRH3
SCHEMBL2695053 0.89 CXCR4 (0.37) CXCR4OPRM1OPRL1PARP1HRH3
SCHEMBL2697424 0.86 HRH3 (0.43) CXCR4OPRM1OPRL1HRH3ITGB3
SCHEMBL2697421 0.86 HRH3 (0.43) CXCR4OPRM1OPRL1HRH3ITGB3
SCHEMBL2694830 0.81 CXCR4 (0.37) CXCR4OPRM1OPRL1HRH3
SCHEMBL2694835 0.81 CXCR4 (0.37) CXCR4OPRM1OPRL1HRH3
SCHEMBL2692227 0.81 HSD11B1 (0.45) CXCR4OPRM1OPRL1HRH3KDM4E
SCHEMBL2692831 0.80 CXCR4 (0.36) CXCR4OPRM1OPRL1PARP1HRH3
SCHEMBL2694422 0.79 ITGB3 (0.36) CXCR4OPRM1OPRL1HRH3KDM4E
SCHEMBL2695480 0.79 CXCR4 (0.36) CXCR4OPRM1OPRL1HRH3ALDH1A1

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 CXCR4 1/4885OPRM1 1016/4885OPRL1 713/4885
US-20120207765-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF CXCR4, CXCR3, CXCR1 CXCR4 1/4885OPRM1 841/4885OPRL1 290/4885

“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.