SCHEMBL1796238

SCHEMBL1796238

O=C(c1ccc(CN2CCC3(CCCN(C4CCCCC4)C3)C2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1

nearest known ligand 0.64

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 3/20 0.64
OPRD1 P41143 1/20 0.43
CYP3A4 P08684 15/20 0.42
CYP2D6 P10635 10/20 0.42
CYP2C9 P11712 8/20 0.42
CYP1A2 P05177 7/20 0.42
CYP2C19 P33261 6/20 0.42
ALDH1A1 P00352 4/20 0.42
HPGD P15428 3/20 0.39
TSHR P16473 5/20 0.39
KDM1A O60341 1/20 0.38
MAOB P27338 1/20 0.38
RCOR1 Q9UKL0 1/20 0.38
USP2 O75604 2/20 0.37

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
SCHEMBL1798026 0.97 CXCR4 (0.61) CXCR4OPRD1CYP3A4CYP2D6CYP2C9
SCHEMBL1794481 0.97 CXCR4 (0.62) CXCR4OPRD1CYP3A4CYP2D6CYP2C9
SCHEMBL1798061 0.97 CXCR4 (0.66) CXCR4OPRD1CYP3A4CYP2D6CYP2C9
SCHEMBL1794600 0.96 CXCR4 (0.68) CXCR4OPRD1CYP3A4CYP2D6CYP2C9
SCHEMBL1792967 0.93 CXCR4 (0.64) CXCR4OPRD1CYP3A4CYP2D6CYP2C9
SCHEMBL1796943 0.93 CXCR4 (0.69) CXCR4OPRD1CYP3A4CYP2D6CYP2C9
SCHEMBL1794789 0.93 CXCR4 (0.69) CXCR4OPRD1CYP3A4CYP2D6CYP2C9
SCHEMBL1794877 0.93 CXCR4 (0.69) CXCR4OPRD1CYP3A4CYP2D6CYP2C9
SCHEMBL1796574 0.93 CXCR4 (0.68) CXCR4OPRD1CYP3A4CYP2D6CYP2C9
SCHEMBL1792451 0.92 CXCR4 (0.70) CXCR4OPRD1CYP3A4CYP2D6CYP2C9

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
US-8822459-B2 Compound containing basic group and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2014-09-02 US disclosed
US-8822459-B2 Compound containing basic group and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2014-09-02 US disclosed
US-8822459-B2 Compound containing basic group and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2014-09-02 US disclosed
EP-1790639-B1 SPIROCYCLIC COMPOUNDS AND THEIR USE AS CXCR4-ANTAGONISTS ONO PHARMACEUTICAL CO (JP) 2014-03-26 EP disclosed
EP-1790639-B1 SPIROCYCLIC COMPOUNDS AND THEIR USE AS CXCR4-ANTAGONISTS ONO PHARMACEUTICAL CO (JP) 2014-03-26 EP disclosed
US-20110142856-A1 COMPOUND CONTAINING BASIC GROUP AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2011-06-16 US disclosed
US-20110142856-A1 COMPOUND CONTAINING BASIC GROUP AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2011-06-16 US disclosed
US-20110142856-A1 COMPOUND CONTAINING BASIC GROUP AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2011-06-16 US disclosed
US-7951816-B2 Compound containing basic group and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2011-05-31 US disclosed
US-7951816-B2 Compound containing basic group and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2011-05-31 US disclosed
US-7951816-B2 Compound containing basic group and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2011-05-31 US disclosed
US-20080009495-A1 Compound Containing Basic Group and Use Thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2008-01-10 US disclosed
US-20080009495-A1 Compound Containing Basic Group and Use Thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2008-01-10 US disclosed
US-20080009495-A1 Compound Containing Basic Group and Use Thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2008-01-10 US disclosed
EP-1790639-A1 COMPOUND CONTAINING BASIC GROUP AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2007-05-30 EP disclosed
EP-1790639-A1 COMPOUND CONTAINING BASIC GROUP AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2007-05-30 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-20110142856-A1 COMPOUND CONTAINING BASIC GROUP AND USE THEREOF CXCR4, CCR5, CXCL12 CXCR4 1/4885OPRD1 920/4885CYP3A4 1470/4885
US-20080009495-A1 Compound Containing Basic Group and Use Thereof CXCR4, CCR5, CXCR3 CXCR4 1/4885OPRD1 976/4885CYP3A4 1461/4885

“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.