SCHEMBL21961925

SCHEMBL21961925

c1cc(CN2CCNCCNCC2)cc(CN2CCNCCNCC2)c1

nearest known ligand 0.71

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 1/20 0.71
CXCR4 P61073 14/20 0.59
MEN1 O00255 1/20 0.59
CHRM2 P08172 1/20 0.59
CHRM1 P11229 1/20 0.59
ADRA2C P18825 1/20 0.59
CCR2 P41597 1/20 0.59
CXCL12 P48061 1/20 0.59
BLM P54132 1/20 0.59
KMT2A Q03164 1/20 0.59
TDP1 Q9NUW8 1/20 0.59
HRH3 Q9Y5N1 1/20 0.59
PRMT6 Q96LA8 1/20 0.55
BRD4 O60885 1/20 0.51

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
SCHEMBL1259602 1.00 SIGMAR1 (0.71) SIGMAR1CXCR4MEN1CHRM2CHRM1
Bromide SCHEMBL1259195 0.98 SIGMAR1 (0.69) SIGMAR1CXCR4MEN1CHRM2CHRM1
SCHEMBL674945 0.91 CXCR4 (0.75) SIGMAR1CXCR4MEN1CHRM2CHRM1
SCHEMBL674847 0.91 CXCR4 (0.65) SIGMAR1CXCR4MEN1CHRM2CHRM1
SCHEMBL16855796 0.90 CXCR4 (0.63) SIGMAR1CXCR4MEN1CHRM2CHRM1
SCHEMBL15855010 0.90 SIGMAR1 (0.59) SIGMAR1CXCR4MEN1CHRM2CHRM1
SCHEMBL15858130 0.89 SIGMAR1 (0.62) SIGMAR1CXCR4MEN1CHRM2CHRM1
SCHEMBL12320535 0.89 SIGMAR1 (0.62) SIGMAR1CXCR4MEN1CHRM2CHRM1
SCHEMBL21799527 0.89 PRMT6 (0.72) SIGMAR1CXCR4MEN1CHRM2CHRM1
SCHEMBL6858101 0.89 SIGMAR1 (0.62) SIGMAR1CXCR4MEN1CHRM2CHRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11344635-B2 Compounds for use as iron (III) MRI contrast agents containing anionic pendents and ancillary groups THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK (US) 2022-05-31 US disclosed
EP-3880257-A1 COMPOUNDS FOR USE AS IRON (III) MRI CONTRAST AGENTS CONTAINING ANIONIC PENDENTS AND ANCILLARY GROUPS The Research Foundation for the State University of New York (US) 2021-09-22 EP disclosed
WO-2020102820-A1 COMPOUNDS FOR USE AS IRON (III) MRI CONTRAST AGENTS CONTAINING ANIONIC PENDENTS AND ANCILLARY GROUPS THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK (US) 2020-05-22 WO disclosed
WO-2020102820-A1 COMPOUNDS FOR USE AS IRON (III) MRI CONTRAST AGENTS CONTAINING ANIONIC PENDENTS AND ANCILLARY GROUPS THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK (US) 2020-05-22 WO 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-11344635-B2 Compounds for use as iron (III) MRI contrast agents containing anionic pendents and ancillary groups SLC40A1, TAC3, ABCB7 SIGMAR1 1907/4885CXCR4 3633/4885MEN1 151/4885

“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.