SCHEMBL1608305

SCHEMBL1608305

CCN(CC)C(=O)c1sc2c([N+](=O)[O-])c(OC(C)=O)c(OC(C)=O)cc2c1Cl

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
COMT P21964 12/20 0.46
CD274 Q9NZQ7 1/20 0.41
ALDH1A1 P00352 2/20 0.35
HPGD P15428 5/20 0.34
CYP1A2 P05177 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34
KMT2A Q03164 1/20 0.34
MAPT P10636 3/20 0.34
USP2 O75604 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
LMNA P02545 1/20 0.32
GAA P10253 1/20 0.32
HTT P42858 1/20 0.32

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
SCHEMBL1608994 0.85 COMT (0.48) COMTKMT2AMAPT
SCHEMBL1609327 0.78 COMT (0.69) COMTCD274ALDH1A1HPGDCYP1A2
SCHEMBL3363596 0.67 COMT (0.60) COMTKMT2ASMN1; SMN2LMNA
SCHEMBL1608934 0.63 COMT (0.83) COMTKMT2AMAPT
SCHEMBL10624753 0.61 ALDH1A1 (0.40) ALDH1A1KMT2AMAPTSMN1; SMN2LMNA
SCHEMBL7361090 0.60 KDM4E (0.47) ALDH1A1HPGDCYP2C9KMT2AMAPT
SCHEMBL1608186 0.59 COMT (0.73) COMTALDH1A1CYP1A2CYP2C19
SCHEMBL10510066 0.59 SMN1; SMN2 (0.42) ALDH1A1HPGDKMT2AMAPTSMN1; SMN2
SCHEMBL7282880 0.59 SMN1; SMN2 (0.44) ALDH1A1HPGDCYP1A2CYP2C9CYP2C19
SCHEMBL11807224 0.59 KDM4E (0.44) COMTALDH1A1HPGDKMT2AMAPT

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 6 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
EP-1910325-A2 NEW PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2008-04-16 EP disclosed
WO-2007010085-A2 NEW PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2007-01-25 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 (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 1/4885CD274 4764/4885ALDH1A1 65/4885
US-20110086852-A2 PHARMACEUTICAL COMPOUNDS COMT, CYP2C19, CYP3A4 COMT 1/4885CD274 4173/4885ALDH1A1 233/4885

“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.