SCHEMBL4116308

SCHEMBL4116308

O=C(NCCC1C(Nc2nccc(N3CCCCCC3)n2)CCCN1C1CCCCC1)c1ccc(N2CCNCC2)cc1

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ HRH4 Q9H3N8 7/20 0.42
▸ HRH3 Q9Y5N1 2/20 0.38
▸ JAK2 O60674 7/20 0.36
▸ JAK1 P23458 7/20 0.36
▸ JAK3 P52333 5/20 0.36
▸ CXCR4 P61073 2/20 0.36
▸ ADRB1 P08588 1/20 0.36
▸ PRKD1 Q15139 1/20 0.36
▸ PRKD2 Q9BZL6 1/20 0.36
▸ SRC P12931 1/20 0.36
▸ FLT3 P36888 1/20 0.36
▸ ITK Q08881 1/20 0.36
▸ SYK P43405 1/20 0.35
▸ CCNK O75909 1/20 0.35
▸ CDK12 Q9NYV4 1/20 0.35
▸ TYK2 P29597 3/20 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
SCHEMBL4105555 0.89 HRH4 (0.45) HRH4HRH3JAK2JAK1JAK3
SCHEMBL4116141 0.88 CXCR4 (0.40) HRH4HRH3JAK2JAK1JAK3
SCHEMBL13696563 0.88 CXCR4 (0.39) HRH4JAK2JAK1JAK3CXCR4
SCHEMBL2037748 0.88 CXCR4 (0.39) HRH4JAK2JAK1JAK3CXCR4
SCHEMBL2011401 0.85 HRH4 (0.41) HRH4HRH3CXCR4
SCHEMBL2014328 0.85 HRH4 (0.41) HRH4HRH3CXCR4
SCHEMBL13696576 0.85 HRH4 (0.41) HRH4HRH3CXCR4
SCHEMBL13696535 0.85 HRH4 (0.41) HRH4HRH3CXCR4
SCHEMBL4105443 0.85 HRH4 (0.41) HRH4HRH3CXCR4
Hydrochloric Acid SCHEMBL4120882 0.84 HRH4 (0.41) HRH4HRH3CXCR4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8680092-B2 Nitrogenous heterocyclic compound and medicinal use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2014-03-25 — — 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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 158/4885JAK2 115/4885

“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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