SCHEMBL559571

SCHEMBL559571

CC(C)(C)OC(=O)C(N)[C@H](CC(=O)O)c1ccc(Cl)c(-c2cccc(C#N)c2)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 2/20 0.41
MMP12 P39900 1/20 0.38
MMP13 P45452 1/20 0.38
CTSA P10619 2/20 0.37
KLKB1 P03952 1/20 0.37
F7 P08709 1/20 0.37
FFAR1 O14842 2/20 0.36
MME P08473 1/20 0.36
CNR2 P34972 1/20 0.36
EIF4E P06730 1/20 0.36
SLC16A3 O15427 1/20 0.36
SLC16A1 P53985 1/20 0.36
MCTS1 Q9ULC4 1/20 0.36
SLC22A12 Q96S37 1/20 0.36
MEN1 O00255 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35
KMT2A Q03164 1/20 0.35
MCHR1 Q99705 2/20 0.35

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
SCHEMBL559572 0.84 PTGDR2 (0.40) PTGDR2CNR2EIF4ESLC16A3SLC16A1
Hydrochloric Acid SCHEMBL559838 0.84 PTGDR2 (0.43) PTGDR2MMP12MMP13CTSAKLKB1
SCHEMBL560965 0.80 CTSL (0.39) PTGDR2CNR2EIF4EMEN1KMT2A
SCHEMBL559570 0.80 MCHR1 (0.43) PTGDR2MMP12MMP13CTSAMCHR1
SCHEMBL559619 0.76 GABBR2 (0.47) PTGDR2MMP12MMP13KLKB1F7
Hydrochloric Acid SCHEMBL559733 0.76 GABBR2 (0.46) PTGDR2MMP12MMP13KLKB1F7
Hydrochloric Acid SCHEMBL559661 0.76 GABBR2 (0.46) PTGDR2MMP12MMP13KLKB1F7
Hydrochloric Acid SCHEMBL559839 0.73 MCHR1 (0.47) PTGDR2MMP12MMP13CTSAMME
SCHEMBL28008178 0.72 CYP2C19 (0.47) MEN1CYP2D6CYP2C9CYP2C19KMT2A
Hydrochloric Acid SCHEMBL559837 0.71 PTGDR2 (0.40) PTGDR2CTSAMCHR1KCNA5KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8344028-B2 Gamma-amino-butyric acid derivatives as GABAB receptor ligands XENOPORT, INC. (US) 2013-01-01 US disclosed
EP-2419401-A2 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAb RECEPTOR LIGANDS XenoPort, Inc. (US) 2012-02-22 EP disclosed
US-20120035139-A9 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS XENOPORT, INC. 2012-02-09 US disclosed
US-20100267676-A1 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS XENOPORT, INC. 2010-10-21 US disclosed
WO-2010120370-A2 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS XENOPORT, INC. (US) 2010-10-21 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-20100267676-A1 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS GABRB2, GABRB1, GABRB3 PTGDR2 268/4885MMP12 4625/4885MMP13 4517/4885
US-20120035139-A9 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS GABRB2, GABRB1, GABRB3 PTGDR2 268/4885MMP12 4625/4885MMP13 4517/4885

“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.