SCHEMBL5161597

SCHEMBL5161597

CC(C)OC(=O)CC(=O)c1ccncn1

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 1/20 0.49
CTNNB1 P35222 2/20 0.45
WNT3A P56704 2/20 0.45
FAAH O00519 1/20 0.43
BRD4 O60885 1/20 0.42
BRPF1 P55201 1/20 0.42
GRM4 Q14833 4/20 0.41
TSHR P16473 1/20 0.38
CHRM2 P08172 1/20 0.38
GRM5 P41594 1/20 0.38
SIGMAR1 Q99720 1/20 0.38
CYP19A1 P11511 1/20 0.37
MAPT P10636 2/20 0.36
LMNA P02545 1/20 0.35
KMT2A Q03164 1/20 0.35
TBXA2R P21731 1/20 0.34

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
SCHEMBL4421799 0.84 P2RX7 (0.54) P2RX7CTNNB1WNT3AFAAHBRD4
SCHEMBL5163590 0.80 SMN1; SMN2 (0.50) CTNNB1WNT3AGRM4TSHRMAPT
SCHEMBL102135 0.80 P2RX7 (0.50) P2RX7CTNNB1WNT3AFAAHGRM4
SCHEMBL30601079 0.79 P2RX7 (0.47) P2RX7CTNNB1WNT3AFAAHBRD4
SCHEMBL27282264 0.79 P2RX7 (0.47) P2RX7CTNNB1WNT3AFAAHBRD4
SCHEMBL5160865 0.79 P2RX7 (0.49) P2RX7CTNNB1WNT3AFAAHBRD4
SCHEMBL2587127 0.78 ALDH1A1 (0.53) TSHRCYP19A1LMNAKMT2A
SCHEMBL12208551 0.77 P2RX7 (0.58) P2RX7CTNNB1WNT3AFAAHBRD4
SCHEMBL11449275 0.76 P2RX7 (0.51) P2RX7CTNNB1WNT3AFAAHBRD4
SCHEMBL2293958 0.75 P2RX7 (0.59) P2RX7CTNNB1WNT3AFAAHGRM4

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-8293899-B2 Ketone transfer hydrogenation of stereoisomerically enriched 3-heteroaryl-3-oxocarboxylic esters by reducing 3-heteroaryl-3-hydroxycarboxylic esters in the presence of a ruthenium-containing catalyst, an amine and formic acid and/or formates LANXESS DEUTSCHLAND GMBH (DE) 2012-10-23 US disclosed
EP-1340746-B1 Process for the reduction of 3-heteroaryl-3-oxo-propanoic acid derivatives SALTIGO GMBH (DE) 2007-02-28 EP disclosed
US-20030225274-A1 Process for reducing 3-heteroaryl-3-oxopropionic acid derivatives LANXESS DEUTSCHLAND GMBH (DE) 2003-12-04 US disclosed
EP-1340746-A1 Process for the reduction of 3-heteroaryl-3-oxo-propanoic acid derivatives BAYER AG (DE) 2003-09-03 EP 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-20030225274-A1 Process for reducing 3-heteroaryl-3-oxopropionic acid derivatives GRHPR, HPD, HAAO P2RX7 2943/4885CTNNB1 3075/4885WNT3A 1178/4885

“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.