SCHEMBL2694500

SCHEMBL2694500

CCCN(CCC)[C@H]1CC[C@H](N(Cc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)C(C)=O)CC1

nearest known ligand 0.52

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 3/20 0.52
CTSD P07339 1/20 0.47
OPRM1 P35372 2/20 0.40
OPRD1 P41143 2/20 0.40
OPRK1 P41145 1/20 0.40
HDAC6 Q9UBN7 3/20 0.37
HDAC8 Q9BY41 2/20 0.37
HDAC3 O15379 1/20 0.37
SLC6A2 P23975 1/20 0.36
SLC6A4 P31645 1/20 0.36
SLC6A3 Q01959 1/20 0.36
NSD2 O96028 1/20 0.36
FASN P49327 1/20 0.35
HDAC1 Q13547 1/20 0.35
DRD2 P14416 2/20 0.35
DRD3 P35462 2/20 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
SCHEMBL2694506 1.00 CXCR4 (0.52) CXCR4CTSDOPRM1OPRD1OPRK1
SCHEMBL2693094 0.93 CXCR4 (0.53) CXCR4CTSDOPRM1OPRD1OPRK1
SCHEMBL2693100 0.93 CXCR4 (0.53) CXCR4CTSDOPRM1OPRD1OPRK1
SCHEMBL2693810 0.91 CXCR4 (0.56) CXCR4CTSDOPRM1OPRD1OPRK1
SCHEMBL2693799 0.91 CXCR4 (0.56) CXCR4CTSDOPRM1OPRD1OPRK1
SCHEMBL2695040 0.91 CXCR4 (0.51) CXCR4CTSDOPRM1OPRD1OPRK1
SCHEMBL2695044 0.91 CXCR4 (0.51) CXCR4CTSDOPRM1OPRD1OPRK1
SCHEMBL5926228 0.90 CXCR4 (0.52) CXCR4CTSDOPRM1OPRD1OPRK1
SCHEMBL2694312 0.89 CXCR4 (0.55) CXCR4CTSDOPRM1OPRD1OPRK1
SCHEMBL2694304 0.89 CXCR4 (0.55) CXCR4CTSDOPRM1OPRD1OPRK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 1/4885CTSD 3136/4885OPRM1 1016/4885
US-20120207765-A1 CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF CXCR4, CXCR3, CXCR1 CXCR4 1/4885CTSD 3050/4885OPRM1 841/4885

“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.