SCHEMBL10170629

SCHEMBL10170629

CCN(CCC(C)=O)CC(C)(C)C

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PAOX Q6QHF9 1/20 0.41
ALDH1A1 P00352 2/20 0.36
MEN1 O00255 1/20 0.33
TSHR P16473 1/20 0.33
KMT2A Q03164 1/20 0.33
CHRM1 P11229 2/20 0.31
CHRM2 P08172 1/20 0.31
CHRM4 P08173 1/20 0.31
CHRM5 P08912 1/20 0.31
CHRM3 P20309 1/20 0.31
LMNA P02545 1/20 0.31
SLC15A2 Q16348 1/20 0.31
PAX8 Q06710 1/20 0.31
TDP1 Q9NUW8 1/20 0.31

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
SCHEMBL10170319 0.83 KDM5A (0.41) PAOXALDH1A1MEN1TSHRKMT2A
SCHEMBL2178380 0.82 PAOX (0.53) PAOXALDH1A1MEN1TSHRKMT2A
SCHEMBL10170627 0.82 ALDH1A1 (0.35) PAOXALDH1A1MEN1TSHRKMT2A
SCHEMBL10170634 0.78 HPGD (0.34) PAOXALDH1A1TSHRCHRM1CHRM2
Iodomethane SCHEMBL11880494 0.78 PAOX (0.50) PAOXALDH1A1MEN1TSHRKMT2A
SCHEMBL27266003 0.76 PAOX (0.44) PAOXALDH1A1TSHRCHRM1CHRM2
SCHEMBL10170633 0.74 ALDH1A1 (0.39) PAOXALDH1A1MEN1KMT2ACHRM1
SCHEMBL13290836 0.74 ALDH1A1 (0.56) PAOXALDH1A1CHRM1LMNASLC15A2
SCHEMBL14504379 0.73 CYP1A2 (0.43) ALDH1A1
SCHEMBL10247121 0.72 CA12 (0.37) ALDH1A1TSHRTDP1

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-20120035226-A1 OXADIAZOLE DERIVATIVES MERCK SERONO SA (CH) 2012-02-09 US disclosed
US-20120022109-A1 OXADIAZOLE DERIVATIVES MERCK SERONO SA (CH) 2012-01-26 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 (2 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-20120022109-A1 OXADIAZOLE DERIVATIVES OXA1L, HLA-DRB1, SSB PAOX 1618/4885ALDH1A1 510/4885MEN1 1228/4885
US-20120035226-A1 OXADIAZOLE DERIVATIVES OXA1L, HLA-DRB1, SSB PAOX 1618/4885ALDH1A1 510/4885MEN1 1228/4885

“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.