SCHEMBL3588822

SCHEMBL3588822

COc1cc(CCC(=O)O)ccc1S(=O)(=O)C1CCN(CC(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BCHE P06276 1/20 0.36
ACHE P22303 1/20 0.36
MAPK1 P28482 1/20 0.35
CCR5 P51681 1/20 0.35
KCNJ1 P48048 1/20 0.34
KMT2A Q03164 2/20 0.33
HDAC3 O15379 1/20 0.33
HDAC4 P56524 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC7 Q8WUI4 1/20 0.33
HDAC2 Q92769 1/20 0.33
HDAC10 Q969S8 1/20 0.33
HDAC11 Q96DB2 1/20 0.33
HDAC8 Q9BY41 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
HDAC9 Q9UKV0 1/20 0.33
HDAC5 Q9UQL6 1/20 0.33
MEN1 O00255 1/20 0.33
PLA2G4A P47712 1/20 0.33
ALDH1A1 P00352 1/20 0.33

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
SCHEMBL3594858 0.94 PLA2G4A (0.34) BCHEACHEMAPK1KCNJ1KMT2A
SCHEMBL3603278 0.94 BCHE (0.35) BCHEACHEMAPK1CCR5KMT2A
SCHEMBL3597678 0.91 PLA2G4A (0.37) ACHEMAPK1CCR5KCNJ1KMT2A
SCHEMBL3579171 0.90 MAPK1 (0.39) MAPK1CCR5KCNJ1ALDH1A1SIGMAR1
SCHEMBL3589454 0.90 HTR2A (0.38) BCHEACHEPLA2G4ASIGMAR1
SCHEMBL3586655 0.88 BCHE (0.38) BCHEACHEMAPK1CCR5KCNJ1
SCHEMBL3596275 0.88 ACHE (0.38) BCHEACHE
SCHEMBL3596271 0.88 ACHE (0.38) BCHEACHE
SCHEMBL3594151 0.87 POLB (0.34) BCHEACHEMAPK1KMT2AMEN1
SCHEMBL3602407 0.87 BCHE (0.37) BCHEACHEMAPK1CCR5KCNJ1

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-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

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 BCHE 3002/4885ACHE 3194/4885MAPK1 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.