SCHEMBL14029945

SCHEMBL14029945

COc1ccc(-n2c(-c3cc(C(C)C)c(OCc4ccccc4)cc3OCc3ccccc3)nnc2S(C)(=O)=O)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGER1 P34995 6/20 0.42
OXTR P30559 1/20 0.38
NPC1 O15118 2/20 0.38
RAB9A P51151 2/20 0.38
L3MBTL1 Q9Y468 2/20 0.38
PKM P14618 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
CTSL P07711 1/20 0.37
CTSB P07858 1/20 0.37
CSNK2A2 P19784 1/20 0.37
CSNK2A1 P68400 1/20 0.37
KEAP1 Q14145 2/20 0.36
NFE2L2 Q16236 2/20 0.36
ALDH1A1 P00352 1/20 0.36
GRM5 P41594 1/20 0.36
GABRA1 P14867 1/20 0.36
GABRG2 P18507 1/20 0.36
GABRB3 P28472 1/20 0.36
GABRA5 P31644 1/20 0.36
GABRA3 P34903 1/20 0.36

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
SCHEMBL5003223 0.88 OXTR (0.35) OXTRRAB9AL3MBTL1SMN1; SMN2
SCHEMBL14029943 0.88 APLNR (0.39) PTGER1OXTRNPC1RAB9AL3MBTL1
SCHEMBL14780805 0.87 OXTR (0.35) OXTRL3MBTL1KEAP1NFE2L2ALDH1A1
SCHEMBL5032623 0.83 KDM4E (0.40) PTGER1SMN1; SMN2
SCHEMBL14924998 0.79 HSP90AA1 (0.39) OXTRRAB9ASMN1; SMN2ALDH1A1
SCHEMBL5008459 0.78 HSP90AA1 (0.50) ALDH1A1
SCHEMBL5003224 0.78 KMT2A (0.39) OXTRNPC1RAB9ASMN1; SMN2ALDH1A1
SCHEMBL14029937 0.74 CHRNA7 (0.33) L3MBTL1SMN1; SMN2ALDH1A1
SCHEMBL4999439 0.74 ESR1 (0.34) L3MBTL1
SCHEMBL5006534 0.74 CHKA (0.35) NPC1RAB9A

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-8399464-B2 using a triazole compound; anticancer agent NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-03-19 US disclosed
US-20080269218-A1 Novel Hsp90 Inhibitor NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2008-10-30 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-20080269218-A1 Novel Hsp90 Inhibitor HSP90AB1, HSP90AB2P, HSP90B1 PTGER1 3928/4885OXTR 4755/4885NPC1 1796/4885

“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.