SCHEMBL3473274

SCHEMBL3473274

O=C(NCCCN1CCOCC1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.63
NPSR1 Q6W5P4 1/20 0.63
PTGS2 P35354 2/20 0.53
PTGS1 P23219 1/20 0.53
DRD2 P14416 2/20 0.51
DRD4 P21917 2/20 0.51
DRD3 P35462 2/20 0.51
KDM4E B2RXH2 1/20 0.51
ALDH1A1 P00352 1/20 0.51
SMN1; SMN2 Q16637 1/20 0.51
CD274 Q9NZQ7 2/20 0.51
JAK1 P23458 1/20 0.49
SLC6A2 P23975 1/20 0.49
SLC6A4 P31645 1/20 0.49
MAPK13 O15264 1/20 0.49
MAPK8 P45983 1/20 0.49
MAPK12 P53778 1/20 0.49
MAPK10 P53779 1/20 0.49
MAPK11 Q15759 1/20 0.49
MAPK14 Q16539 1/20 0.49

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
SCHEMBL3474086 0.95 CD274 (0.57) HTTNPSR1PTGS2ALDH1A1CD274
SCHEMBL3474545 0.87 CHRNB2 (0.51) HTTNPSR1DRD2DRD4DRD3
SCHEMBL3471829 0.86 CHRNB2 (0.52) HTTNPSR1DRD2DRD4DRD3
SCHEMBL3474990 0.84 NAMPT (0.49) HTTNPSR1KDM4EALDH1A1SMN1; SMN2
SCHEMBL3474418 0.83 PTGS2 (0.50) HTTNPSR1PTGS2PTGS1SMN1; SMN2
SCHEMBL3474330 0.83 RXRA (0.54) HTTPTGS2PTGS1DRD2DRD4
SCHEMBL3472234 0.83 ALDH1A1 (0.59) HTTALDH1A1SMN1; SMN2HPGD
SCHEMBL3473364 0.82 RXRA (0.56) HTTPTGS2ALDH1A1SMN1; SMN2HPGD
SCHEMBL3474803 0.82 RXRA (0.52) HTTNPSR1KDM4EALDH1A1SMN1; SMN2
SCHEMBL3470915 0.82 CACNA1G (0.52) KDM4EALDH1A1

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-8703805-B2 Modulators of LXR EXELIXIS PATENT COMPANY LLC (US) 2014-04-22 US disclosed
US-8703805-B2 Modulators of LXR EXELIXIS PATENT COMPANY LLC (US) 2014-04-22 US disclosed
US-8703805-B2 Modulators of LXR EXELIXIS PATENT COMPANY LLC (US) 2014-04-22 US disclosed
US-20100331295-A1 MODULATORS OF LXR EXELIXIS, INC. (US) 2010-12-30 US disclosed
US-20100331295-A1 MODULATORS OF LXR EXELIXIS, INC. (US) 2010-12-30 US disclosed
US-20100331295-A1 MODULATORS OF LXR EXELIXIS, INC. (US) 2010-12-30 US disclosed
WO-2007002559-A1 PYRAZOLE BASED LXR MODULATORS EXELIXIS, INC. (US) 2007-01-04 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 (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-20100331295-A1 MODULATORS OF LXR NR1H2, NR1H3, NR1H4 HTT 4739/4885NPSR1 371/4885PTGS2 1500/4885

“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.