SCHEMBL3316708

SCHEMBL3316708

CC(NC1CNC1)c1ccc(OC(F)(F)F)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDE2A O00408 7/20 0.42
ALDH1A1 P00352 2/20 0.42
CASR P41180 2/20 0.39
ATP1A1 P05023 1/20 0.39
ATP1B1 P05026 1/20 0.39
ATP1A3 P13637 1/20 0.39
ATP1B2 P14415 1/20 0.39
ATP1A2 P50993 1/20 0.39
ATP1B3 P54709 1/20 0.39
FXYD2 P54710 1/20 0.39
ATP1A4 Q13733 1/20 0.39
HTR2C P28335 1/20 0.39
EPHX2 P34913 2/20 0.39
EPHX1 P07099 1/20 0.39
SLC6A4 P31645 1/20 0.38
SLC6A3 Q01959 1/20 0.38
OPRM1 P35372 1/20 0.38
SCN8A Q9UQD0 1/20 0.37
GAA P10253 1/20 0.37
L3MBTL1 Q9Y468 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
SCHEMBL31613922 0.86 GAA (0.47) PDE2AALDH1A1CASREPHX2EPHX1
SCHEMBL3314353 0.81 KDM1A (0.51) ALDH1A1SLC6A4GAAL3MBTL1
SCHEMBL3314991 0.78 ADRB2 (0.54) ALDH1A1SLC6A4SLC6A3GAAL3MBTL1
SCHEMBL3316343 0.78 GAA (0.49) SLC6A4SLC6A3GAAL3MBTL1
SCHEMBL3317082 0.77 EPHX2 (0.45) PDE2AALDH1A1EPHX2EPHX1
SCHEMBL22424343 0.74 PDE2A (0.51) PDE2AALDH1A1ATP1A1ATP1B1ATP1A3
SCHEMBL10087242 0.74 PDE2A (0.51) PDE2AALDH1A1ATP1A1ATP1B1ATP1A3
SCHEMBL765243 0.74 PDE2A (0.51) PDE2AALDH1A1ATP1A1ATP1B1ATP1A3
SCHEMBL18476237 0.74 PDE2A (0.51) PDE2AALDH1A1ATP1A1ATP1B1ATP1A3
SCHEMBL28869406 0.74 PDE2A (0.51) PDE2AALDH1A1ATP1A1ATP1B1ATP1A3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS LASSOIE MARIE-AGNES 2010-04-29 US disclosed
US-20100105651-A1 ANTAGONISTS OF SNS SODIUM CHANNELS VERNALIS (R&D) LIMITED (GB) 2010-04-29 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-20100105651-A1 ANTAGONISTS OF SNS SODIUM CHANNELS CNR1, OPRL1, CHRNA10 PDE2A 1665/4885ALDH1A1 1255/4885CASR 117/4885
US-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS SCN4A, NECTIN4, VPS4B PDE2A 1998/4885ALDH1A1 1048/4885CASR 2976/4885

“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.