SCHEMBL1733940

SCHEMBL1733940

O=CCN1CCN(c2cccc(C(F)(F)F)c2)CC1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 3/20 0.60
KDM4E B2RXH2 4/20 0.56
ALDH1A1 P00352 3/20 0.56
MAPT P10636 3/20 0.56
CYP1A2 P05177 2/20 0.56
CYP3A4 P08684 2/20 0.56
CYP2D6 P10635 2/20 0.56
CYP2C19 P33261 2/20 0.56
MAPK1 P28482 2/20 0.56
TSHR P16473 1/20 0.56
NFKB1 P19838 1/20 0.56
THPO P40225 1/20 0.56
MTOR P42345 1/20 0.56
BLM P54132 1/20 0.56
PMP22 Q01453 1/20 0.56
SMN1; SMN2 Q16637 1/20 0.56
TDP1 Q9NUW8 1/20 0.56
HTR1A P08908 1/20 0.56
HTR3E A5X5Y0 1/20 0.56
HTR3B O95264 1/20 0.56

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
SCHEMBL8577276 0.86 SIGMAR1 (0.60) SIGMAR1KDM4EALDH1A1MAPTCYP1A2
Hydrochloric Acid SCHEMBL10997933 0.84 SIGMAR1 (0.59) SIGMAR1KDM4EALDH1A1MAPTCYP1A2
SCHEMBL28226906 0.83 ALDH1A1 (0.77) SIGMAR1ALDH1A1MAPTCYP1A2CYP3A4
SCHEMBL8560489 0.82 SIGMAR1 (0.56) SIGMAR1KDM4EALDH1A1MAPTCYP1A2
SCHEMBL8560485 0.82 SIGMAR1 (0.56) SIGMAR1KDM4EALDH1A1MAPTCYP1A2
SCHEMBL21669396 0.81 SIGMAR1 (0.69) SIGMAR1KDM4EALDH1A1MAPTCYP1A2
SCHEMBL8159579 0.81 SIGMAR1 (0.64) SIGMAR1KDM4EALDH1A1MAPTCYP1A2
SCHEMBL2319884 0.81 ALDH1A1 (0.60) SIGMAR1ALDH1A1MAPTMAPK1TSHR
SCHEMBL11465528 0.81 SIGMAR1 (0.76) SIGMAR1ALDH1A1MAPTCYP1A2CYP3A4
SCHEMBL7575596 0.81 SIGMAR1 (0.64) SIGMAR1KDM4EALDH1A1MAPTCYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1954287-B2 CETP INHIBITORS MERCK SHARP & DOHME (US) 2016-02-24 EP disclosed
US-8334290-B2 CETP inhibitors MERCK SHARP & DOHME CORP. (US) 2012-12-18 US disclosed
EP-1954287-B1 CETP INHIBITORS MERCK SHARP & DOHME (US) 2011-11-16 EP disclosed
US-20110262658-A1 PROCESS AND DEVICE FOR TREATING THE COATING OF THERMOPLASTIC RESIN CONTAINERS ZOPPAS MATTEO 2011-10-27 US disclosed
US-20090264405-A1 Cetp Inhibitors MERCK SHARP & DOHME LLC 2009-10-22 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-20090264405-A1 Cetp Inhibitors CETP, APOB, PCSK9 SIGMAR1 1965/4885KDM4E 3316/4885ALDH1A1 3312/4885

“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.