SCHEMBL13547950

SCHEMBL13547950

COc1cc(CC(C)(C)C)ccc1Br

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CA2 P00918 1/20 0.42
ALDH1A1 P00352 3/20 0.41
MAPT P10636 2/20 0.40
CYP19A1 P11511 2/20 0.40
ESR1 P03372 1/20 0.39
HTT P42858 1/20 0.39
HTR2A P28223 2/20 0.38
KDM4E B2RXH2 1/20 0.38
ATM Q13315 1/20 0.38
PPARG P37231 1/20 0.37
PPARD Q03181 1/20 0.37
PPARA Q07869 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.36
L3MBTL1 Q9Y468 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
SCHEMBL12775643 0.85 HTT (0.53) CA2ALDH1A1MAPTHTTKDM4E
SCHEMBL27460450 0.83 CYP19A1 (0.39) CA2ALDH1A1MAPTCYP19A1HTR2A
SCHEMBL74008 0.82 CA2 (0.63) CA2ALDH1A1CYP19A1KDM4EATM
Bromide SCHEMBL7199779 0.82 CYP19A1 (0.38) CA2ALDH1A1MAPTCYP19A1HTR2A
SCHEMBL28827352 0.82 PTPN1 (0.39) ALDH1A1MAPTCYP19A1HTTHTR2A
SCHEMBL9917303 0.79 CA2 (0.44) CA2ALDH1A1MAPTCYP19A1ESR1
SCHEMBL2296988 0.79 CA2 (0.47) CA2ALDH1A1MAPTHTR2AKDM4E
SCHEMBL13698783 0.79 PTGS2 (0.52) CA2ALDH1A1MAPTHTTHTR2A
SCHEMBL29725217 0.79 CA2 (0.47) CA2ALDH1A1MAPTHTR2AKDM4E
SCHEMBL14849111 0.78 ESR1 (0.46) ALDH1A1MAPTESR1HTTHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140371223-A1 NOVEL TRIAZINEDIONE DERIVATIVES AS GABAB RECEPTOR MODULATORS ADDEX PHARMA S.A. (CH) 2014-12-18 US disclosed
US-8779129-B2 Triazinedione derivatives as GABAB receptor modulators ADDEX PHARMA S.A. (CH) 2014-07-15 US disclosed
US-20130123262-A1 NOVEL TRIAZINEDIONE DERIVATIVES AS GABAB RECEPTOR MODULATORS ADDEX PHARMA S.A. (CH) 2013-05-16 US disclosed
US-8344138-B2 Triazinedione derivatives as GABAB receptor modulators ADDEX PHARMA S.A. (CH) 2013-01-01 US disclosed
US-8344138-B2 Triazinedione derivatives as GABAB receptor modulators ADDEX PHARMA S.A. (CH) 2013-01-01 US disclosed
US-20100004246-A1 NOVEL TRIAZINEDIONE DERIVATIVES AS GABAB RECEPTOR MODULATORS ADDEX PHARMA SA (CH) 2010-01-07 US disclosed
US-20100004246-A1 NOVEL TRIAZINEDIONE DERIVATIVES AS GABAB RECEPTOR MODULATORS ADDEX PHARMA SA (CH) 2010-01-07 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 (3 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-20100004246-A1 NOVEL TRIAZINEDIONE DERIVATIVES AS GABAB RECEPTOR MODULATORS CHRNA5, GABRA5, GABRB3 CA2 2284/4885ALDH1A1 3515/4885MAPT 2371/4885
US-20140371223-A1 NOVEL TRIAZINEDIONE DERIVATIVES AS GABAB RECEPTOR MODULATORS CHRNA5, GABRA5, GABRB3 CA2 2284/4885ALDH1A1 3515/4885MAPT 2371/4885
US-20130123262-A1 NOVEL TRIAZINEDIONE DERIVATIVES AS GABAB RECEPTOR MODULATORS CHRNA5, GABRA5, GABRB3 CA2 2284/4885ALDH1A1 3515/4885MAPT 2371/4885

“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.