SCHEMBL20540920

SCHEMBL20540920

NCCn1cc(OCc2ccccc2)c(=O)cc1CO

nearest known ligand 0.49

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
COMT P21964 2/20 0.49
GSTP1 P09211 1/20 0.39
LOXL2 Q9Y4K0 1/20 0.38
MAPK14 Q16539 5/20 0.38
BRD4 O60885 1/20 0.37
LTA4H P09960 1/20 0.37
RHEB Q15382 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
SCHEMBL20541074 0.90 COMT (0.51) COMTGSTP1MAPK14BRD4RHEB
SCHEMBL28507869 0.90 COMT (0.45) COMTGSTP1LOXL2MAPK14LTA4H
SCHEMBL28506693 0.89 COMT (0.56) COMTGSTP1MAPK14BRD4
SCHEMBL28501971 0.89 COMT (0.49) COMTGSTP1LOXL2BRD4
SCHEMBL28506640 0.88 COMT (0.46) COMTGSTP1LOXL2MAPK14BRD4
SCHEMBL28499829 0.88 COMT (0.49) COMTGSTP1MAPK14BRD4RHEB
SCHEMBL18894595 0.86 NPC1 (0.41) BRD4
SCHEMBL9652539 0.86 MAPK14 (0.49) COMTGSTP1MAPK14
SCHEMBL28500762 0.85 COMT (0.53) COMTMAPK14BRD4RHEB
SCHEMBL28503025 0.85 COMT (0.45) COMTGSTP1MAPK14BRD4RHEB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-112062713-B ALA-HPO hybrid derivative with iron chelation and PDT activity and preparation method and application thereof 浙江工业大学 2023-03-31 CN disclosed
EP-3380471-B1 TETRAHYDRO-8H-PYRIDO[1,2-A]PYRAZINE-8-ONES AS COMT INHIBITORS FOR THE TREATMENT OF NEURODEGENERATIVE DISORDERS LIEBER INST INC DBA LIEBER INST FOR BRAIN DEVELOPMENT (US) 2021-09-08 EP disclosed
US-20210139479-A1 COMT Inhibiting Methods and Compositions LIEBER INST INC (US) 2021-05-13 US disclosed
US-20210139479-A1 COMT Inhibiting Methods and Compositions LIEBER INST INC (US) 2021-05-13 US disclosed
US-10934283-B2 COMT inhibiting methods and compositions LIEBER INSTITUTE, INC. (US) 2021-03-02 US disclosed
US-10934283-B2 COMT inhibiting methods and compositions LIEBER INSTITUTE, INC. (US) 2021-03-02 US disclosed
CN-112062713-A ALA-HPO hybrid derivative with iron chelation and PDT activity and preparation method and application thereof 浙江工业大学 2020-12-11 CN disclosed
US-20180305354-A1 COMT Inhibiting Methods and Compositions LIEBER INSTITUTE, INC. 2018-10-25 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 (3 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-20180305354-A1 COMT Inhibiting Methods and Compositions COMT, MAOB, MAOA COMT 1/4885GSTP1 90/4885LOXL2 1472/4885
US-20210139479-A1 COMT Inhibiting Methods and Compositions COMT, PNMT, HNMT COMT 1/4885GSTP1 81/4885LOXL2 1877/4885
US-10934283-B2 COMT inhibiting methods and compositions COMT, MAOB, MAOA COMT 1/4885GSTP1 90/4885LOXL2 1472/4885

“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.