SCHEMBL7931393

SCHEMBL7931393

O=C(CS)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1

nearest known ligand 0.71

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAP2K1 Q02750 1/20 0.71
ALDH1A1 P00352 3/20 0.62
AR P10275 1/20 0.62
CA9 Q16790 4/20 0.59
CA12 O43570 3/20 0.59
KMT2A Q03164 3/20 0.57
HSD17B3 P37058 1/20 0.56
KDM4E B2RXH2 2/20 0.52
NPSR1 Q6W5P4 2/20 0.52
MEN1 O00255 1/20 0.52
GAA P10253 1/20 0.52
SRC P12931 1/20 0.52
HPGD P15428 1/20 0.52
CASP1 P29466 1/20 0.52
CASP7 P55210 1/20 0.52
ATM Q13315 1/20 0.52
HSD17B10 Q99714 1/20 0.52
TLR9 Q9NR96 1/20 0.52
AGER Q15109 1/20 0.52
MAPT P10636 1/20 0.50

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
SCHEMBL6316379 0.84 MAP2K1 (0.67) MAP2K1ALDH1A1ARCA9CA12
SCHEMBL3081887 0.83 RAB9A (0.70) MAP2K1ALDH1A1ARCA9CA12
SCHEMBL3043823 0.83 MAP2K1 (1.00) MAP2K1ALDH1A1ARCA9CA12
SCHEMBL13298959 0.82 MAP2K1 (0.66) MAP2K1ALDH1A1ARCA9CA12
SCHEMBL12703486 0.80 MAP2K1 (0.71) MAP2K1ALDH1A1ARCA9CA12
SCHEMBL14176755 0.80 MAP2K1 (0.75) MAP2K1ALDH1A1ARCA9CA12
SCHEMBL28433664 0.79 MAP2K1 (0.70) MAP2K1ALDH1A1ARCA9CA12
SCHEMBL12703330 0.79 MAP2K1 (0.77) MAP2K1ALDH1A1ARCA9CA12
SCHEMBL29724596 0.79 MAP2K1 (0.70) MAP2K1ALDH1A1ARCA9CA12
SCHEMBL32688396 0.78 MAP2K1 (0.72) MAP2K1ALDH1A1ARCA9CA12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110190285-A1 METHODS OF TREATING A BOTULINUM TOXIN RELATED CONDITION IN A SUBJECT ABSOLUTE SCIENCE, INC. (US) 2011-08-04 US disclosed
US-20110034521-A1 COMPOUNDS AND METHODS FOR TREATING ZINC MATRIX METALLOPROTEASE DEPENDENT DISEASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-02-10 US disclosed
WO-2010033360-A1 METHODS OF TREATING A BOTULINUM TOXIN RELATED CONDITION IN A SUBJECT 1/3 ABSOLUTE SCIENCE, INC. (US) 2010-03-25 WO disclosed
WO-2009045761-A1 COMPOUNDS AND METHODS FOR TREATING ZINC MATRIX METALLOPROTEASE DEPENDENT DISEASES ABSOLUTE SCIENCE, INC. (US) 2009-04-09 WO 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-20110034521-A1 COMPOUNDS AND METHODS FOR TREATING ZINC MATRIX METALLOPROTEASE DEPENDENT DISEASES MMP7, MMP3, MMP9 MAP2K1 4597/4885ALDH1A1 496/4885AR 2981/4885
US-20110190285-A1 METHODS OF TREATING A BOTULINUM TOXIN RELATED CONDITION IN A SUBJECT NPY5R, RAC3, CPA3 MAP2K1 4560/4885ALDH1A1 2213/4885AR 1267/4885

“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.