SCHEMBL4114629

SCHEMBL4114629

CN(C)CCC[C@H]1C[C@H](Nc2nccc(N3CCCCCC3)n2)CN1C1CCCCC1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ HRH4 Q9H3N8 12/20 0.47
▸ CXCR4 P61073 2/20 0.46
▸ CCNB2 O95067 1/20 0.37
▸ CDK1 P06493 1/20 0.37
▸ CCNB1 P14635 1/20 0.37
▸ CCNB3 Q8WWL7 1/20 0.37
▸ MAPK8 P45983 2/20 0.37
▸ EGFR P00533 1/20 0.37
▸ MAPK9 P45984 1/20 0.37
▸ HRH3 Q9Y5N1 1/20 0.36
▸ CDK4 P11802 1/20 0.36
▸ GSK3B P49841 1/20 0.36
▸ MAPK10 P53779 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
SCHEMBL4113776 0.94 HRH4 (0.48) HRH4CXCR4CCNB2CDK1CCNB1
SCHEMBL4116715 0.89 HRH4 (0.50) HRH4CXCR4MAPK8EGFRMAPK9
SCHEMBL4111296 0.88 CXCR4 (0.49) HRH4CXCR4MAPK8EGFRMAPK9
SCHEMBL4102600 0.86 CXCR4 (0.51) HRH4CXCR4MAPK8EGFRMAPK9
SCHEMBL4102604 0.86 CXCR4 (0.51) HRH4CXCR4MAPK8EGFRMAPK9
SCHEMBL4116355 0.84 CXCR4 (0.52) HRH4CXCR4MAPK8MAPK9CDK4
SCHEMBL231412 0.81 HRH4 (0.43) HRH4CXCR4CCNB2CDK1CCNB1
SCHEMBL4105549 0.79 HRH4 (0.43) HRH4CXCR4CCNB2CDK1CCNB1
SCHEMBL229591 0.78 HRH4 (0.44) HRH4CXCR4CCNB2CDK1CCNB1
SCHEMBL229588 0.77 HRH4 (0.45) HRH4CXCR4CCNB2CDK1CCNB1

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 152/4885CXCR4 1/4885CCNB2 1611/4885

“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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