SCHEMBL3596388

SCHEMBL3596388

COc1cc(CC(=O)O)ccc1OC1CCN(CC(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 5/20 0.39
CCR5 P51681 1/20 0.38
MAPK1 P28482 1/20 0.38
ALDH1A1 P00352 2/20 0.36
KDM4E B2RXH2 1/20 0.36
HTT P42858 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
TP53 P04637 1/20 0.36
MAPT P10636 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
PTGDR2 Q9Y5Y4 1/20 0.35
LMNA P02545 1/20 0.34
KCNJ1 P48048 1/20 0.34

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
SCHEMBL3587005 0.96 SIGMAR1 (0.38) SIGMAR1CCR5MAPK1ALDH1A1KDM4E
SCHEMBL4716312 0.96 SIGMAR1 (0.38) SIGMAR1CCR5MAPK1ALDH1A1KDM4E
SCHEMBL3589581 0.96 SIGMAR1 (0.38) SIGMAR1CCR5MAPK1ALDH1A1KDM4E
SCHEMBL3591379 0.95 HRH2 (0.38) SIGMAR1CCR5MAPK1ALDH1A1KDM4E
SCHEMBL3589013 0.95 ALDH1A1 (0.37) SIGMAR1CCR5ALDH1A1KDM4EHTT
SCHEMBL3592151 0.95 MEN1 (0.40) SIGMAR1CCR5MAPK1ALDH1A1KDM4E
SCHEMBL3589007 0.95 ALDH1A1 (0.37) SIGMAR1CCR5ALDH1A1KDM4EHTT
SCHEMBL3592156 0.95 MEN1 (0.40) SIGMAR1CCR5MAPK1ALDH1A1KDM4E
SCHEMBL3601167 0.95 ACHE (0.37) SIGMAR1CCR5ALDH1A1KDM4EHTT
SCHEMBL3591374 0.95 HRH2 (0.38) SIGMAR1CCR5MAPK1ALDH1A1KDM4E

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
US-20100190768-A1 NOVEL FUSED PYROLE DERIVATIVE DAINIPPON SUMITOMO PHARMA CO., LTD. (JP) 2010-07-29 US disclosed
US-20100190768-A1 NOVEL FUSED PYROLE DERIVATIVE DAINIPPON SUMITOMO PHARMA CO., LTD. (JP) 2010-07-29 US disclosed
US-20100190768-A1 NOVEL FUSED PYROLE DERIVATIVE DAINIPPON SUMITOMO PHARMA CO., LTD. (JP) 2010-07-29 US disclosed
EP-1930320-A1 NOVEL FUSED PYRROLE DERIVATIVE Dainippon Sumitomo Pharma Co., Ltd. (JP) 2008-06-11 EP disclosed
EP-1930320-A1 NOVEL FUSED PYRROLE DERIVATIVE Dainippon Sumitomo Pharma Co., Ltd. (JP) 2008-06-11 EP 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-20100190768-A1 NOVEL FUSED PYROLE DERIVATIVE NR3C1, NR3C2, NR0B1 SIGMAR1 588/4885CCR5 958/4885MAPK1 703/4885

“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.