SCHEMBL4075050

SCHEMBL4075050

O=C(O)CCCN(Cc1ncc[nH]1)Cc1nccn1CCCN1CCC2(CCN(C3CCCCC3)CC2)C1

nearest known ligand 0.39

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 4/20 0.39
TBXAS1 P24557 2/20 0.32
KDM4E B2RXH2 1/20 0.30
MEN1 O00255 1/20 0.30
ALDH1A1 P00352 1/20 0.30
KMT2A Q03164 1/20 0.30

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
SCHEMBL4531719 0.92 CXCR4 (0.39) CXCR4MEN1ALDH1A1KMT2A
SCHEMBL4068844 0.90 CXCR4 (0.38) CXCR4KDM4EMEN1KMT2A
SCHEMBL4069741 0.90 CXCR4 (0.40) CXCR4KDM4EMEN1ALDH1A1KMT2A
SCHEMBL4225549 0.89 CXCR4 (0.44) CXCR4KDM4EMEN1ALDH1A1KMT2A
SCHEMBL4067547 0.89 CXCR4 (0.36) CXCR4
SCHEMBL4067716 0.88 CXCR4 (0.38) CXCR4
SCHEMBL4233793 0.86 CXCR4 (0.45) CXCR4KDM4EMEN1ALDH1A1KMT2A
SCHEMBL4069146 0.85 CXCR4 (0.42) CXCR4TBXAS1
SCHEMBL4067781 0.85 CXCR4 (0.53) CXCR4TBXAS1ALDH1A1
SCHEMBL4069861 0.85 CXCR4 (0.38) CXCR4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090325992-A1 COMPOUND HAVING CYCLIC GROUP BOUND THERETO THROUGH SPIRO BINDING AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2009-12-31 US disclosed
EP-2055705-A1 COMPOUND HAVING CYCLIC GROUP BOUND THERETO THROUGH SPIRO BINDING AND USE THEREOF Ono Pharmaceutical CO., LTD. (JP) 2009-05-06 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-20090325992-A1 COMPOUND HAVING CYCLIC GROUP BOUND THERETO THROUGH SPIRO BINDING AND USE THEREOF CXCR4, CXCL12, CXCR1 CXCR4 1/4885TBXAS1 1114/4885KDM4E 4564/4885

“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.