SCHEMBL21906528

SCHEMBL21906528

O=C(O)CN1CCNCc2cccc(n2)CNCC1

nearest known ligand 0.61

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 6/20 0.61
EGLN1 Q9GZT9 1/20 0.39
ADRB1 P08588 1/20 0.37
JAK3 P52333 1/20 0.37
SIGMAR1 Q99720 1/20 0.37

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
SCHEMBL21427272 0.90 CXCR4 (0.55) CXCR4ADRB1SIGMAR1
SCHEMBL9213719 0.85 CXCR4 (0.49) CXCR4ADRB1SIGMAR1
SCHEMBL20671402 0.80 CXCR4 (0.45) CXCR4
SCHEMBL27020388 0.80 KDM4E (0.39) CXCR4SIGMAR1
SCHEMBL21427211 0.80 CXCR4 (0.52) CXCR4ADRB1
SCHEMBL4364575 0.80 CXCR4 (0.54) CXCR4ADRB1SIGMAR1
SCHEMBL1394889 0.78 SLC6A9 (0.42) EGLN1
SCHEMBL24618863 0.78 CXCR4 (0.69) CXCR4ADRB1SIGMAR1
SCHEMBL9213112 0.77 CXCR4 (0.88) CXCR4SIGMAR1
SCHEMBL22887713 0.76 SLC6A9 (0.41) EGLN1

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-20220218852-A1 NOVEL RADIOLABELLED CXCR4-TARGETING COMPOUNDS FOR DIAGNOSIS AND THERAPY THE UNIVERSITY OF BRITISH COLUMBIA (CA) 2022-07-14 US disclosed
US-10981912-B2 Macrocyclic ligands with picolinate group(s), complexes thereof and also medical uses thereof GUERBET (FR) 2021-04-20 US disclosed
US-20200123155-A1 MACROCYCLIC LIGANDS WITH PICOLINATE GROUP(S), COMPLEXES THEREOF AND ALSO MEDICAL USES THEREOF UNIVERSITE DE BRETAGNE OCCIDENTALE (FR) 2020-04-23 US 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 (3 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-20220218852-A1 NOVEL RADIOLABELLED CXCR4-TARGETING COMPOUNDS FOR DIAGNOSIS AND THERAPY CXCR4, CXCR1, FPR1 CXCR4 1/4885EGLN1 663/4885ADRB1 749/4885
US-10981912-B2 Macrocyclic ligands with picolinate group(s), complexes thereof and also medical uses thereof PYGL, PPIG, PPIB CXCR4 622/4885EGLN1 2494/4885ADRB1 2624/4885
US-20200123155-A1 MACROCYCLIC LIGANDS WITH PICOLINATE GROUP(S), COMPLEXES THEREOF AND ALSO MEDICAL USES THEREOF PYGL, PPIG, PPIB CXCR4 622/4885EGLN1 2494/4885ADRB1 2624/4885

“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.