SCHEMBL559907

SCHEMBL559907

COC(=O)C[C@@H](CN)c1ccc(Cl)c(OCc2ccncc2)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.41
SCD O00767 1/20 0.40
PDK2 Q15119 1/20 0.39
TNF P01375 2/20 0.39
HDAC8 Q9BY41 1/20 0.38
PLK1 P53350 1/20 0.38
NOTUM Q6P988 1/20 0.38
RAB9A P51151 2/20 0.38
LMNA P02545 2/20 0.38
HTT P42858 2/20 0.38
HPGD P15428 1/20 0.38
NPC1 O15118 1/20 0.38
GALR3 O60755 1/20 0.38
NR2F2 P24468 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
ERBB2 P04626 1/20 0.37
EPHA2 P29317 1/20 0.37
KDR P35968 1/20 0.37
BRD4 O60885 1/20 0.37
CTSA P10619 1/20 0.37

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
Hydrochloric Acid SCHEMBL560155 0.99 GAA (0.42) GAASCDPDK2TNFHDAC8
SCHEMBL560020 0.88 GAA (0.48) GAASCDLMNACTSA
Hydrochloric Acid SCHEMBL559360 0.87 GAA (0.50) GAASCDLMNACTSA
SCHEMBL559909 0.79 CTSA (0.43) GAASCDHDAC8NOTUMRAB9A
SCHEMBL559357 0.78 GAA (0.47) GAALMNACTSA
SCHEMBL8903093 0.78 GAA (0.46) GAATNFLMNAHTTSMN1; SMN2
SCHEMBL559305 0.77 GAA (0.46) GAALMNA
Hydrochloric Acid SCHEMBL560723 0.77 GAA (0.49) GAALMNACTSA
Hydrochloric Acid SCHEMBL635254 0.77 GAA (0.49) GAALMNACTSA
Hydrochloric Acid SCHEMBL560263 0.77 GAA (0.48) GAALMNA

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
EP-2419401-A2 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAb RECEPTOR LIGANDS XenoPort, Inc. (US) 2012-02-22 EP claimed
US-20120035139-A9 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS XENOPORT, INC. 2012-02-09 US claimed
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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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-20120035139-A9 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS GABRB2, GABRB1, GABRB3 GAA 595/4885SCD 2705/4885PDK2 1513/4885

“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.