SCHEMBL17962306

SCHEMBL17962306

O=S(=O)(c1cc(C(F)(F)F)c(O)c2ncccc12)C1CCCC1

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ COMT P21964 15/20 0.73
▸ BRD4 O60885 1/20 0.39
▸ KDM4E B2RXH2 1/20 0.39
▸ FTO Q9C0B1 1/20 0.39
▸ CHEK1 O14757 1/20 0.38
▸ NTRK1 P04629 1/20 0.38
▸ FYN P06241 1/20 0.38
▸ RET P07949 1/20 0.38
▸ MET P08581 1/20 0.38
▸ PDGFRB P09619 1/20 0.38
▸ PIM1 P11309 1/20 0.38
▸ FGFR1 P11362 1/20 0.38
▸ PDGFRA P16234 1/20 0.38
▸ LTK P29376 1/20 0.38
▸ MAP2K2 P36507 1/20 0.38
▸ FLT3 P36888 1/20 0.38
▸ MAPK8 P45983 1/20 0.38
▸ MAPK9 P45984 1/20 0.38
▸ CDK8 P49336 1/20 0.38
▸ GSK3B P49841 1/20 0.38

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
SCHEMBL17960004 0.84 COMT (1.00) COMTKDM4EFTO
SCHEMBL17960046 0.82 COMT (1.00) COMTKDM4ECHEK1NTRK1FYN
SCHEMBL17960019 0.81 COMT (0.98) COMTKDM4ECHEK1NTRK1FYN
SCHEMBL17962272 0.76 COMT (1.00) COMTKDM4EFTO
SCHEMBL17962304 0.75 COMT (0.97) COMTKDM4EFTO
SCHEMBL17962418 0.74 COMT (0.73) COMTBRD4KDM4E
SCHEMBL17960051 0.68 COMT (0.63) COMTKDM4E
SCHEMBL28166430 0.68 MEN1 (0.51) —
SCHEMBL17960023 0.66 COMT (0.63) COMTKDM4E
SCHEMBL17960014 0.66 COMT (0.79) COMTKDM4EFTO

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10479790-B2 COMT inhibiting methods and compositions LIEBER INSTITUTE FOR BRAIN DEVELOPMENT (US) 2019-11-19 — — US claimed
US-20180305360-A1 COMT Inhibiting Methods and Compositions LIEBER INSTITUTE, INC. 2018-10-25 — — US claimed
US-10035799-B2 COMT inhibiting methods and compositions LIEBER INSTITUTE FOR BRAIN DEVELOPMENT (US) 2018-07-31 — — US claimed
EP-3250209-A1 COMT INHIBITING METHODS AND COMPOSITIONS Lieber Institute For Brain Development (US) 2017-12-06 — — EP claimed
WO-2016123576-A1 COMT INHIBITING METHODS AND COMPOSITIONS LIEBER INSTITUTE FOR BRAIN DEVELOPMENT (US) 2016-08-04 — — WO claimed
US-20160222011-A1 COMT Inhibiting Methods and Compositions LIEBER INSTITUTE, INC. 2016-08-04 — — US claimed
US-10479790-B2 COMT inhibiting methods and compositions LIEBER INSTITUTE FOR BRAIN DEVELOPMENT (US) 2019-11-19 — — US disclosed
US-20180305360-A1 COMT Inhibiting Methods and Compositions LIEBER INSTITUTE, INC. 2018-10-25 — — US disclosed
US-10035799-B2 COMT inhibiting methods and compositions LIEBER INSTITUTE FOR BRAIN DEVELOPMENT (US) 2018-07-31 — — US disclosed
EP-3250209-A1 COMT INHIBITING METHODS AND COMPOSITIONS Lieber Institute For Brain Development (US) 2017-12-06 — — EP disclosed
WO-2016123576-A1 COMT INHIBITING METHODS AND COMPOSITIONS LIEBER INSTITUTE FOR BRAIN DEVELOPMENT (US) 2016-08-04 — — WO disclosed
US-20160222011-A1 COMT Inhibiting Methods and Compositions LIEBER INSTITUTE, INC. 2016-08-04 — — 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 (4 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-10035799-B2 COMT inhibiting methods and compositions COMT, SLC6A3, MAOA COMT 1/4885BRD4 3235/4885KDM4E 1957/4885
US-20160222011-A1 COMT Inhibiting Methods and Compositions COMT, SLC6A3, MAOA COMT 1/4885BRD4 3235/4885KDM4E 1957/4885
US-20180305360-A1 COMT Inhibiting Methods and Compositions COMT, SLC6A3, MAOA COMT 1/4885BRD4 3235/4885KDM4E 1957/4885
US-10479790-B2 COMT inhibiting methods and compositions COMT, SLC6A3, MAOA COMT 1/4885BRD4 3235/4885KDM4E 1957/4885

“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.

Send feedback