SCHEMBL18528835

SCHEMBL18528835

CC(C)c1cc(C#N)ccc1OCC(=O)O

nearest known ligand 0.60

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 13/20 0.60
ENPP2 Q13822 1/20 0.44
ATXN2 Q99700 1/20 0.44
AKR1B1 P15121 1/20 0.43
GLA P06280 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
MGLL Q99685 1/20 0.42
TDP1 Q9NUW8 1/20 0.41
MRGPRX4 Q96LA9 1/20 0.41

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
SCHEMBL11890400 0.82 TRPV4 (0.51) PTGDR2ENPP2ATXN2
SCHEMBL18528829 0.81 PTGDR2 (0.60) PTGDR2GLAL3MBTL1
SCHEMBL21313903 0.81 PTGDR2 (0.63) PTGDR2MRGPRX4
SCHEMBL3188075 0.81 PTGDR2 (0.61) PTGDR2GLAL3MBTL1TDP1
SCHEMBL17112960 0.79 PTGDR2 (0.62) PTGDR2AKR1B1GLAL3MBTL1MGLL
SCHEMBL10419985 0.79 PTGDR2 (0.62) PTGDR2
SCHEMBL24886126 0.79 PTGDR2 (0.57) PTGDR2GLAL3MBTL1TDP1
SCHEMBL3951141 0.79 PTGDR2 (0.67) PTGDR2AKR1B1
SCHEMBL12147146 0.78 PTGDR2 (0.72) PTGDR2
SCHEMBL6071781 0.78 PTGDR2 (0.63) PTGDR2AKR1B1MGLLTDP1

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-3590940-B1 HEXAHYDROPYRROLO[3,4-C]PYRROLE DERIVATIVES AND RELATED COMPOUNDS AS AUTOTAXIN (ATX) INHIBITORS AND AS INHIBITORS OF THE LYSOPHOSPHATIDIC ACID (LPA) PRODUCTION FOR TREATING E.G. RENAL DISEASES HOFFMANN LA ROCHE (CH) 2021-06-09 EP disclosed
US-20200339570-A1 BICYCLIC DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2020-10-29 US disclosed
EP-2900669-B1 HEXAHYDROPYRROLO[3,4-C]PYRROLE DERIVATIVES AND RELATED COMPOUNDS AS AUTOTAXIN (ATX) INHIBITORS AND AS INHIBITORS OF THE LYSOPHOSPHATIDIC ACID (LPA) PRODUCTION FOR TREATING E.G. RENAL DISEASES HOFFMANN LA ROCHE (CH) 2019-09-04 EP disclosed
US-20170050960-A1 NEW BICYCLIC DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2017-02-23 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-20170050960-A1 NEW BICYCLIC DERIVATIVES BICRA, CCNY, UQCRB PTGDR2 365/4885ENPP2 1981/4885ATXN2 791/4885
US-20200339570-A1 BICYCLIC DERIVATIVES CCNY, BICRA, UQCRB PTGDR2 558/4885ENPP2 1716/4885ATXN2 669/4885

“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.