SCHEMBL4105555

SCHEMBL4105555

O=C(NC[C@@H]1[C@@H](Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1)c1ccc(N2CCNCC2)cc1

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ HRH4 Q9H3N8 7/20 0.45
▸ HRH3 Q9Y5N1 2/20 0.39
▸ MAPK14 Q16539 2/20 0.37
▸ RAF1 P04049 1/20 0.37
▸ HSPB1 P04792 1/20 0.37
▸ LYN P07948 1/20 0.37
▸ ADRB1 P08588 1/20 0.36
▸ PRKD1 Q15139 1/20 0.36
▸ PRKD2 Q9BZL6 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ HPGD P15428 1/20 0.36
▸ SMN1; SMN2 Q16637 1/20 0.36
▸ JAK2 O60674 6/20 0.36
▸ JAK1 P23458 6/20 0.36
▸ JAK3 P52333 4/20 0.36
▸ CXCR4 P61073 1/20 0.36
▸ TYK2 P29597 3/20 0.36
▸ CTSK P43235 1/20 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
SCHEMBL4116308 0.89 HRH4 (0.42) HRH4HRH3ADRB1PRKD1PRKD2
SCHEMBL4104358 0.88 CXCR4 (0.40) HRH4MAPK14RAF1HSPB1LYN
SCHEMBL4108566 0.83 HRH4 (0.45) HRH4HRH3ADRB1PRKD1PRKD2
SCHEMBL4120883 0.81 CXCR4 (0.44) HRH4HRH3CXCR4
Hydrochloric Acid SCHEMBL4109065 0.80 HRH4 (0.51) HRH4HRH3CXCR4
SCHEMBL4111789 0.80 CXCR4 (0.46) HRH4CXCR4
SCHEMBL4111454 0.80 HRH4 (0.49) HRH4HRH3PRKD1PRKD2CXCR4
SCHEMBL4105205 0.79 CXCR4 (0.44) HRH4CXCR4
SCHEMBL4116401 0.77 HRH4 (0.46) HRH4HRH3PRKD1PRKD2CXCR4
SCHEMBL4122189 0.77 HRH4 (0.39) HRH4ALDH1A1SMN1; SMN2CXCR4

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 158/4885MAPK14 1028/4885

“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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