SCHEMBL12964019

SCHEMBL12964019

C=CCNC(=O)C(CC=C)(CCO)c1cccc(OCCCC)c1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HPGD P15428 2/20 0.47
CYP2D6 P10635 4/20 0.44
CNR1 P21554 3/20 0.43
CNR2 P34972 3/20 0.43
TRPV1 Q8NER1 1/20 0.43
GAA P10253 3/20 0.43
LMNA P02545 1/20 0.43
CACNA1B Q00975 6/20 0.42
FAAH O00519 2/20 0.42
ALDH1A1 P00352 2/20 0.40
HTT P42858 2/20 0.40
THRB P10828 1/20 0.39
KDM4E B2RXH2 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39

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
SCHEMBL12951329 0.86 CACNA1B (0.44) HPGDCYP2D6CNR1CNR2CACNA1B
SCHEMBL12935807 0.85 SPHK2 (0.44) CACNA1BALDH1A1THRBKDM4E
SCHEMBL13044182 0.72 CACNA1B (0.45) CACNA1BALDH1A1KDM4E
SCHEMBL12935809 0.72 MAOB (0.48) CACNA1BALDH1A1KDM4ESMN1; SMN2
SCHEMBL13282733 0.71 CACNA1B (0.48) CYP2D6CNR1CNR2GAACACNA1B
SCHEMBL14354690 0.68 GAA (0.56) HPGDCYP2D6CNR1CNR2GAA
SCHEMBL30598768 0.66 PLA2G4B (0.50) CYP2D6CACNA1BFAAHTHRB
SCHEMBL27130624 0.66 PLA2G4B (0.50) CYP2D6CACNA1BFAAHTHRB
SCHEMBL13282851 0.66 CACNA1B (0.48) CYP2D6CNR1CNR2LMNACACNA1B
SCHEMBL30598765 0.65 CACNA1B (0.48) CYP2D6CACNA1BFAAHTHRB

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-20120270847-A1 NOVEL CARBAMATE AMINO ACID AND PEPTIDE PRODRUGS OF OPIATES AND USES THEREOF SHIRE LLC (US) 2012-10-25 US disclosed
US-20110015182-A1 NOVEL CARBAMATE AMINO ACID AND PEPTIDE PRODRUGS OF OPIOIDS AND USES THEREOF SHIRE LLC 2011-01-20 US disclosed
US-20100286186-A1 NOVEL DICARBOXYLIC ACID LINKED AMINO ACID AND PEPTIDE PRODRUGS OF OPIOIDS AND USES THEREOF SHIRE LLC (US) 2010-11-11 US disclosed
WO-2010112942-A1 NOVEL DICARBOXYLIC ACID LINKED AMINO ACID AND PEPTIDE PRODRUGS OF OPIOIDS AND USES THEREOF SHIRE LLC (US) 2010-10-07 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 (3 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-20100286186-A1 NOVEL DICARBOXYLIC ACID LINKED AMINO ACID AND PEPTIDE PRODRUGS OF OPIOIDS AND USES THEREOF VIP, OPRL1, OPRK1 HPGD 722/4885CYP2D6 95/4885CNR1 506/4885
US-20110015182-A1 NOVEL CARBAMATE AMINO ACID AND PEPTIDE PRODRUGS OF OPIOIDS AND USES THEREOF OPRL1, OPRM1, DNPEP HPGD 1386/4885CYP2D6 158/4885CNR1 184/4885
US-20120270847-A1 NOVEL CARBAMATE AMINO ACID AND PEPTIDE PRODRUGS OF OPIATES AND USES THEREOF OPRL1, OPRM1, DNPEP HPGD 1382/4885CYP2D6 234/4885CNR1 240/4885

“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.