SCHEMBL1608964

SCHEMBL1608964

O=C(O)c1sc2cc(O)c(O)c([N+](=O)[O-])c2c1Cl

nearest known ligand 0.46

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
COMT P21964 11/20 0.46
CDK2 P24941 2/20 0.44
MCL1 Q07820 3/20 0.42
MAPK1 P28482 1/20 0.42
BCKDK O14874 2/20 0.39
RXFP1 Q9HBX9 1/20 0.39
ALDH1A1 P00352 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C19 P33261 1/20 0.38

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
SCHEMBL1608929 0.83 CDK2 (0.44) COMTCDK2MCL1MAPK1BCKDK
SCHEMBL3365929 0.80 COMT (0.46) COMTCDK2ALDH1A1CYP1A2CYP2D6
SCHEMBL1608806 0.79 HPGD (0.58) COMTALDH1A1CYP1A2CYP2D6CYP2C19
SCHEMBL1608186 0.78 COMT (0.73) COMTCDK2MCL1BCKDKRXFP1
SCHEMBL7309992 0.72 MCL1 (0.42) MCL1MAPK1BCKDKRXFP1ALDH1A1
SCHEMBL1608951 0.67 GPR35 (0.69) MCL1MAPK1BCKDKRXFP1ALDH1A1
SCHEMBL20695458 0.67 BCKDK (0.58) MCL1MAPK1BCKDKRXFP1ALDH1A1
SCHEMBL2897835 0.66 MAPT (0.67) MCL1MAPK1BCKDKRXFP1ALDH1A1
SCHEMBL11295224 0.65 GRIN2D (0.50) COMTCDK2MAPK1ALDH1A1CYP1A2
SCHEMBL27825688 0.65 CDK2 (0.51) COMTCDK2MAPK1ALDH1A1CYP1A2

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8318785-B2 Pharmaceutical compounds ORION CORPORATION (FI) 2012-11-27 US claimed
US-20110086852-A2 PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2011-04-14 US claimed
EP-1910325-B1 NEW PHARMACEUTICAL COMPOUNDS ORION CORP (FI) 2010-10-06 EP claimed
US-20090209532-A1 PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2009-08-20 US claimed
EP-1910325-A2 NEW PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2008-04-16 EP claimed
WO-2007010085-A2 NEW PHARMACEUTICAL COMPOUNDS ORION CORPORATION (FI) 2007-01-25 WO claimed
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 1/4885CDK2 296/4885MCL1 3810/4885
US-20110086852-A2 PHARMACEUTICAL COMPOUNDS COMT, CYP2C19, CYP3A4 COMT 1/4885CDK2 447/4885MCL1 4587/4885

“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.