SCHEMBL994571

SCHEMBL994571

CCOC(C)(OCC)[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HTRA1 Q92743 1/20 0.44
AGTR2 P50052 6/20 0.41
CTSL P07711 1/20 0.39
TACR3 P29371 1/20 0.38
CHRM1 P11229 2/20 0.37
PREP P48147 1/20 0.37
SYK P43405 1/20 0.37
HTR2C P28335 1/20 0.37
HTT P42858 1/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
CHRM4 P08173 1/20 0.35
CHRM5 P08912 1/20 0.35
ELANE P08246 1/20 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
SCHEMBL13397389 0.81 HTRA1 (0.46) HTRA1AGTR2CTSLTACR3CHRM1
SCHEMBL994569 0.81 HTRA1 (0.46) HTRA1AGTR2CTSLTACR3CHRM1
SCHEMBL13416044 0.81 HTRA1 (0.46) HTRA1AGTR2CTSLTACR3CHRM1
SCHEMBL986547 0.80 HTRA1 (0.45) HTRA1AGTR2CTSLTACR3CHRM1
SCHEMBL13397479 0.80 HTRA1 (0.45) HTRA1AGTR2CTSLTACR3CHRM1
SCHEMBL8288906 0.80 HTRA1 (0.45) HTRA1AGTR2CTSLTACR3CHRM1
SCHEMBL8287846 0.80 HTRA1 (0.45) HTRA1AGTR2CTSLTACR3CHRM1
SCHEMBL13416076 0.80 HTRA1 (0.44) HTRA1AGTR2CTSLTACR3PREP
SCHEMBL13397456 0.80 HTRA1 (0.44) HTRA1AGTR2CTSLTACR3PREP
SCHEMBL994251 0.80 HTRA1 (0.44) HTRA1AGTR2CTSLTACR3PREP

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-2270004-A1 Caspase inhibitors and uses thereof Vertex Pharmceuticals Incorporated (US) 2011-01-05 EP disclosed
US-20100105914-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-29 US disclosed
US-7652153-B2 Use in controlling apoptosis, as antiinflammatory agents, in treating autoimmune disease, as antiischemic agents, in treating cardiovascular disorders; for example, (S,S)-3-[2-(3-Acetylamino-2-oxo-2H-pyridin-1-yl)-butyrylamino]-4-oxo-5-(2,3,5,6-tetrafluoro-phenoxy)-pentanoic acid VERTEX PHARMACEUTICALS INCORPORATED 2010-01-26 US disclosed
US-20050233979-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2005-10-20 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-20100105914-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP5, CASP3 HTRA1 28/4885AGTR2 3100/4885CTSL 37/4885
US-20050233979-A1 Caspase inhibitors and uses thereof CASP1, CASP5, CASP3 HTRA1 29/4885AGTR2 3235/4885CTSL 35/4885

“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.