SCHEMBL14477643

SCHEMBL14477643

O=COCN1CCNCCN(CC(=O)O)CCN(Cc2ccc(N=C=S)cc2)CC1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GRIN1 Q05586 1/20 0.37
GRIN2A Q12879 1/20 0.37
GRIN2B Q13224 1/20 0.37
SIGMAR1 Q99720 1/20 0.37
CXCR4 P61073 5/20 0.35
CHRM1 P11229 2/20 0.35
MEN1 O00255 1/20 0.35
CHRM2 P08172 1/20 0.35
ADRA2C P18825 1/20 0.35
CCR2 P41597 1/20 0.35
CXCL12 P48061 1/20 0.35
BLM P54132 1/20 0.35
KMT2A Q03164 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
HRH3 Q9Y5N1 1/20 0.35
HDAC1 Q13547 1/20 0.34
OPRD1 P41143 1/20 0.33
ALDH1A1 P00352 1/20 0.33
HSD17B10 Q99714 1/20 0.33
SCN9A Q15858 2/20 0.33

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
SCHEMBL14477642 0.95 CXCR4 (0.41) GRIN1GRIN2AGRIN2BSIGMAR1CXCR4
SCHEMBL14477644 0.90 CYP2D6 (0.42) GRIN1GRIN2AGRIN2BSIGMAR1OPRD1
SCHEMBL14312212 0.90 SIGMAR1 (0.46) GRIN1GRIN2AGRIN2BSIGMAR1CXCR4
SCHEMBL14477647 0.86 CYP2D6 (0.40) GRIN1GRIN2AGRIN2BSIGMAR1CXCR4
SCHEMBL14312255 0.85 CXCR4 (0.50) GRIN1GRIN2AGRIN2BSIGMAR1CXCR4
SCHEMBL14477665 0.83 SIGMAR1 (0.42) SIGMAR1CXCR4CHRM1MEN1CHRM2
SCHEMBL8038145 0.83 GRIN1 (0.48) GRIN1GRIN2AGRIN2BCHRM1HRH3
SCHEMBL16656265 0.83 GRIN1 (0.48) GRIN1GRIN2AGRIN2BCHRM1HRH3
SCHEMBL12018087 0.80 GRIN1 (0.47) GRIN1GRIN2AGRIN2BCHRM1OPRD1
SCHEMBL14477657 0.79 CXCR4 (0.56) CXCR4CHRM1MEN1CHRM2ADRA2C

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-9079867-B2 Polyazamacrocyclic compound, and a production method and a biomedical use therefor KYUNGPOOK NATIONAL UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION (KR) 2015-07-14 US disclosed
US-20130004423-A1 POLYAZAMACROCYCLIC COMPOUND, AND A PRODUCTION METHOD AND A BIOMEDICAL USE THEREFOR KYUNGPOOK NATIONAL UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION (KR) 2013-01-03 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 (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-20130004423-A1 POLYAZAMACROCYCLIC COMPOUND, AND A PRODUCTION METHOD AND A BIOMEDICAL USE THEREFOR SLC39A11, VIP, PBDC1 GRIN1 3533/4885GRIN2A 4294/4885GRIN2B 3659/4885

“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.