SCHEMBL2013989

SCHEMBL2013989

COCCN(CCC1C(Nc2nccc(N3CCCCCC3)n2)CCCN1C1CCCCC1)C(=O)C1CCNCC1

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ HRH4 Q9H3N8 7/20 0.36
▸ HRH3 Q9Y5N1 2/20 0.34
▸ NFKB1 P19838 2/20 0.34
▸ NR2C2 P49116 2/20 0.34
▸ NFKB2 Q00653 2/20 0.34
▸ RELA Q04206 2/20 0.34
▸ TAB1 Q15750 2/20 0.34
▸ ALK Q9UM73 8/20 0.33
▸ IGF1R P08069 5/20 0.33
▸ CXCR4 P61073 1/20 0.33
▸ MRGPRX1 Q96LB2 1/20 0.33
▸ CCR4 P51679 1/20 0.32

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
SCHEMBL13696549 1.00 HRH4 (0.36) HRH4HRH3NFKB1NR2C2NFKB2
SCHEMBL2009122 0.91 HRH4 (0.38) HRH4HRH3CXCR4CCR4
SCHEMBL13696546 0.91 HRH4 (0.38) HRH4HRH3CXCR4CCR4
SCHEMBL2009395 0.91 CXCR4 (0.38) HRH4HRH3CXCR4CCR4
SCHEMBL4116289 0.89 HRH4 (0.38) HRH4HRH3ALKIGF1RCXCR4
SCHEMBL2012279 0.84 HRH4 (0.37) HRH4HRH3CXCR4CCR4
SCHEMBL13696548 0.84 HRH4 (0.37) HRH4HRH3CXCR4CCR4
SCHEMBL4105443 0.82 HRH4 (0.41) HRH4HRH3ALKIGF1RCXCR4
SCHEMBL2011401 0.82 HRH4 (0.41) HRH4HRH3ALKIGF1RCXCR4
SCHEMBL13696535 0.82 HRH4 (0.41) HRH4HRH3ALKIGF1RCXCR4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090233908-A1 NITROGENOUS HETEROCYCLIC COMPOUND AND MEDICINAL USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2009-09-17 — — US claimed
EP-1852432-A1 NITROGENOUS HETEROCYCLIC COMPOUND AND MEDICINAL USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2007-11-07 — — EP claimed
US-20070203089-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF OPHTHALMIC DISEASE ALLERGAN, INC. 2007-08-30 — — US claimed
US-8680092-B2 Nitrogenous heterocyclic compound and medicinal use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2014-03-25 — — US disclosed
US-7964191-B2 Compositions and methods for the treatment of ophthalmic disease ALLERGAN, INC. (US) 2011-06-21 — — US disclosed
US-20090233908-A1 NITROGENOUS HETEROCYCLIC COMPOUND AND MEDICINAL USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2009-09-17 — — US disclosed
EP-1852432-A1 NITROGENOUS HETEROCYCLIC COMPOUND AND MEDICINAL USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2007-11-07 — — EP disclosed
US-20070203089-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF OPHTHALMIC DISEASE ALLERGAN, INC. 2007-08-30 — — US 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-20090233908-A1 NITROGENOUS HETEROCYCLIC COMPOUND AND MEDICINAL USE THEREOF CXCR4, CXCR1, CXCL12 HRH4 152/4885HRH3 158/4885NFKB1 1483/4885
US-20070203089-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF OPHTHALMIC DISEASE CXCL12, CXCR4, PDE6C HRH4 2600/4885HRH3 1330/4885NFKB1 2147/4885

“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.

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