SCHEMBL1812809

SCHEMBL1812809

CC(C)Cc1cccc(C[C@@H](CN)C(=O)O)c1.NC[C@H](Cc1cccc(Cl)c1)C(=O)O

nearest known ligand 0.53

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PNMT P11086 2/20 0.53
CYP1A2 P05177 1/20 0.42
ANPEP P15144 3/20 0.42
RNPEP Q9H4A4 1/20 0.42
DNPEP Q9ULA0 1/20 0.42
ERAP2 Q6P179 1/20 0.42
FOLH1 Q04609 3/20 0.42
MAPK1 P28482 1/20 0.41
CTSB P07858 1/20 0.41
TAAR1 Q96RJ0 1/20 0.41
CTBP2 P56545 1/20 0.40
ERAP1 Q9NZ08 1/20 0.40

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
SCHEMBL1817242 0.92 PNMT (0.53) PNMTCYP1A2FOLH1TAAR1CTBP2
SCHEMBL1817614 0.92 PNMT (0.53) PNMTCYP1A2FOLH1TAAR1CTBP2
SCHEMBL1817585 0.92 CYP1A2 (0.50) CYP1A2ANPEPRNPEPDNPEPERAP2
Hydrochloric Acid SCHEMBL4639307 0.90 PNMT (0.51) PNMTCYP1A2FOLH1TAAR1CTBP2
Hydrochloric Acid SCHEMBL4619275 0.90 PNMT (0.51) PNMTCYP1A2FOLH1TAAR1CTBP2
SCHEMBL4991032 0.84 PNMT (0.53) PNMTANPEPRNPEPDNPEPMAPK1
SCHEMBL4987396 0.83 PNMT (0.51) PNMTFOLH1CTSBTAAR1CTBP2
SCHEMBL14885330 0.80 CYP1A2 (0.55) PNMTCYP1A2FOLH1CTBP2
SCHEMBL4989945 0.79 PNMT (0.47) PNMTCTSBTAAR1CTBP2
Methyl Alcohol SCHEMBL28745590 0.79 PNMT (0.69) PNMTTAAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110124705-A1 PRODRUGS OF ALPHA-2-DELTA LIGANDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF XENOPORT, INC. (US) 2011-05-26 US claimed
US-20110130454-A1 PRODRUGS OF GAMMA-AMINO ACID, ALPHA-2-DELTA LIGANDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF XENOPORT, INC. (US) 2011-06-02 US disclosed
US-20110124705-A1 PRODRUGS OF ALPHA-2-DELTA LIGANDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF XENOPORT, INC. (US) 2011-05-26 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-20110130454-A1 PRODRUGS OF GAMMA-AMINO ACID, ALPHA-2-DELTA LIGANDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF CHRND, CHRNE, OPRD1 PNMT 2499/4885CYP1A2 395/4885ANPEP 148/4885
US-20110124705-A1 PRODRUGS OF ALPHA-2-DELTA LIGANDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF CHRND, CHRNE, CHRNG PNMT 3457/4885CYP1A2 174/4885ANPEP 1478/4885

“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.