SCHEMBL4104358

SCHEMBL4104358

Nc1ccc(C(=O)NC[C@@H]2[C@@H](Nc3nccc(N4CCCCCC4)n3)CCN2C2CCCCC2)cc1

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 2/20 0.40
▸ MAPK14 Q16539 2/20 0.39
▸ RAF1 P04049 1/20 0.39
▸ HSPB1 P04792 1/20 0.39
▸ LYN P07948 1/20 0.39
▸ ALDH1A1 P00352 1/20 0.39
▸ HPGD P15428 1/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ JAK2 O60674 7/20 0.38
▸ JAK1 P23458 7/20 0.38
▸ TYK2 P29597 7/20 0.38
▸ JAK3 P52333 1/20 0.38
▸ HRH4 Q9H3N8 7/20 0.38
▸ CCNK O75909 1/20 0.35
▸ CDK12 Q9NYV4 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
SCHEMBL4116141 0.88 CXCR4 (0.40) CXCR4MAPK14RAF1HSPB1LYN
SCHEMBL4111309 0.88 CXCR4 (0.41) CXCR4HRH4
SCHEMBL4105555 0.88 HRH4 (0.45) CXCR4MAPK14RAF1HSPB1LYN
SCHEMBL4120883 0.86 CXCR4 (0.44) CXCR4HRH4CCNKCDK12
SCHEMBL4111789 0.85 CXCR4 (0.46) CXCR4HRH4CCNKCDK12
SCHEMBL4105205 0.84 CXCR4 (0.44) CXCR4HRH4CCNKCDK12
SCHEMBL230946 0.81 CXCR4 (0.52) CXCR4HRH4
SCHEMBL230947 0.81 CXCR4 (0.52) CXCR4HRH4
SCHEMBL4122189 0.80 HRH4 (0.39) CXCR4ALDH1A1SMN1; SMN2HRH4
SCHEMBL4108566 0.80 HRH4 (0.45) CXCR4ALDH1A1HPGDHRH4

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 CXCR4 1/4885MAPK14 1028/4885RAF1 460/4885

“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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