SCHEMBL2693583

SCHEMBL2693583

CCC(CC)N1CCC2(CCN(C(=O)c3ccc(CN(Cc4nccn4C)Cc4nccn4C)cc3)C2)CC1

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 4/20 0.41
CXCR4 P61073 2/20 0.38
CYP2D6 P10635 7/20 0.37
HSD17B10 Q99714 4/20 0.37
CYP2C9 P11712 3/20 0.37
USP2 O75604 2/20 0.37
TSHR P16473 1/20 0.37
CYP3A4 P08684 9/20 0.37
CYP1A2 P05177 3/20 0.36
ALDH1A1 P00352 3/20 0.36
HPGD P15428 2/20 0.36

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
SCHEMBL2696089 0.92 CXCR4 (0.50) HRH3CXCR4CYP2D6HSD17B10CYP2C9
SCHEMBL5927383 0.88 OPRD1 (0.39) HRH3CXCR4CYP2D6HSD17B10CYP2C9
SCHEMBL2694068 0.87 CHRM2 (0.41) HRH3CXCR4
SCHEMBL2695556 0.86 CYP2D6 (0.53) CXCR4CYP2D6CYP2C9USP2TSHR
SCHEMBL2692173 0.84 CYP3A4 (0.39) CYP2D6HSD17B10CYP2C9USP2TSHR
SCHEMBL2696010 0.82 CXCR4 (0.48) HRH3CXCR4CYP2D6HSD17B10CYP2C9
SCHEMBL2693801 0.82 CXCR4 (0.48) HRH3CXCR4CYP2D6HSD17B10USP2
SCHEMBL2692731 0.81 CXCR4 (0.47) HRH3CXCR4
SCHEMBL2695355 0.80 CYP2D6 (0.60) HRH3CXCR4CYP2D6CYP2C9USP2
SCHEMBL2692456 0.79 CXCR4 (0.55) CXCR4CYP2D6CYP2C9USP2TSHR

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 7 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
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-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
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 513/4885CXCR4 1/4885CYP2D6 2687/4885
US-20120207765-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF CXCR4, CXCR3, CXCR1 HRH3 548/4885CXCR4 1/4885CYP2D6 2851/4885

“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.