SCHEMBL6001095

SCHEMBL6001095

CN(Cc1ccc(C2CCCCC2)cc1)c1ccc(-c2csc(CNCc3ccc(C(=O)O)o3)n2)cc1

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MRE11 P49959 1/20 0.37
TRPA1 O75762 1/20 0.37
STAT3 P40763 12/20 0.36
STAT1 P42224 3/20 0.36
STAT5B P51692 3/20 0.36
DHODH Q02127 1/20 0.34
PTPN2 P17706 2/20 0.33
PTPN1 P18031 2/20 0.33
PTPRS Q13332 2/20 0.33
TP53 P04637 1/20 0.33
TSHR P16473 1/20 0.33
MCL1 Q07820 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
S1PR1 P21453 1/20 0.33
S1PR5 Q9H228 1/20 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
SCHEMBL6000636 0.88 RXRA (0.39) MRE11TRPA1STAT3STAT1STAT5B
SCHEMBL6001097 0.85 CPB1 (0.39) MRE11TRPA1STAT3STAT1STAT5B
SCHEMBL6000063 0.83 MRE11 (0.40) MRE11TRPA1STAT3STAT1STAT5B
SCHEMBL6001100 0.83 ALDH1A1 (0.38) MRE11TRPA1STAT3DHODH
SCHEMBL6001059 0.82 RXRA (0.42) MRE11TRPA1STAT3STAT1STAT5B
SCHEMBL6001030 0.82 MRE11 (0.41) MRE11TRPA1STAT3STAT1STAT5B
SCHEMBL5999733 0.80 RXRA (0.42) MRE11TRPA1STAT3STAT1STAT5B
SCHEMBL6000143 0.80 MRE11 (0.40) MRE11TRPA1STAT3STAT1STAT5B
SCHEMBL5999217 0.80 STAT3 (0.39) MRE11TRPA1STAT3STAT1STAT5B
SCHEMBL5999743 0.80 OPRM1 (0.46) STAT3STAT1STAT5B

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-20060122181-A1 Heteroaromatic pentacyclic compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2006-06-08 US claimed
US-20060122181-A1 Heteroaromatic pentacyclic compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2006-06-08 US disclosed
EP-1553091-A1 HETEROAROMATIC PENTACYCLIC COMPOUND AND MEDICINAL USE THEREOF JAPAN TOBACCO INC. (JP) 2005-07-13 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-20060122181-A1 Heteroaromatic pentacyclic compound and medicinal use thereof PTPN11, PTPN1, PTPN3 MRE11 4881/4885TRPA1 2083/4885STAT3 907/4885

“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.