SCHEMBL1608994

SCHEMBL1608994

CC(=O)Oc1cc2c(Cl)c(C(=O)O)sc2c([N+](=O)[O-])c1OC(C)=O

nearest known ligand 0.48

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
COMT P21964 11/20 0.48
MCL1 Q07820 3/20 0.35
BCL2L1 Q07817 1/20 0.35
PKM P14618 1/20 0.34
BCKDK O14874 2/20 0.34
RXFP1 Q9HBX9 1/20 0.34
MEN1 O00255 1/20 0.33
MAPT P10636 1/20 0.33
KMT2A Q03164 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
GPR35 Q9HC97 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
SCHEMBL1608305 0.85 COMT (0.46) COMTMAPTKMT2A
SCHEMBL1608186 0.74 COMT (0.73) COMTMCL1BCKDKRXFP1GPR35
SCHEMBL7363637 0.66 TPMT (0.56) MAPT
SCHEMBL27524911 0.64 MAPK1 (0.50) PKMMAPTTDP1
SCHEMBL3365763 0.64 COMT (0.65) COMT
SCHEMBL10510066 0.63 SMN1; SMN2 (0.42) PKMMEN1MAPTKMT2ATDP1
SCHEMBL7282880 0.63 SMN1; SMN2 (0.44) PKMMEN1MAPTKMT2ATDP1
SCHEMBL1608934 0.63 COMT (0.83) COMTMEN1MAPTKMT2A
SCHEMBL1986869 0.63 TPMT (0.67) PKMMEN1MAPTKMT2A
SCHEMBL1609297 0.62 COMT (0.35) COMTMAPTKMT2A

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-8318785-B2 Pharmaceutical compounds ORION CORPORATION (FI) 2012-11-27 US disclosed
US-20110086852-A2 PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2011-04-14 US disclosed
EP-1910325-B1 NEW PHARMACEUTICAL COMPOUNDS ORION CORP (FI) 2010-10-06 EP disclosed
US-20090209532-A1 PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2009-08-20 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 (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-20090209532-A1 PHARMACEUTICAL COMPOUNDS COMT, CYP2C19, UGT1A1 COMT 1/4885MCL1 3810/4885BCL2L1 4141/4885
US-20110086852-A2 PHARMACEUTICAL COMPOUNDS COMT, CYP2C19, CYP3A4 COMT 1/4885MCL1 4587/4885BCL2L1 4512/4885

“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.