SCHEMBL21021406

SCHEMBL21021406

COc1cccc2c1CN(C[C@H](C)NC(=O)CNO)CCC2

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 1/20 0.44
HDAC6 Q9UBN7 1/20 0.44
ACACB O00763 3/20 0.43
PRMT5 O14744 4/20 0.42
WDR77 Q9BQA1 2/20 0.42
DRD2 P14416 1/20 0.41
LMNA P02545 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
MTNR1A P48039 3/20 0.39
MTNR1B P49286 3/20 0.39
CYP1A2 P05177 1/20 0.39
MAPT P10636 1/20 0.39
CYP2C9 P11712 1/20 0.39
ALOX15 P16050 1/20 0.39
UGCG Q16739 1/20 0.39

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
SCHEMBL21020176 0.97 HDAC1 (0.46) HDAC1HDAC6ACACBPRMT5WDR77
SCHEMBL21020197 0.90 ACACB (0.44) ACACBPRMT5WDR77
SCHEMBL21021808 0.87 ACACB (0.46) ACACBPRMT5WDR77LMNASMN1; SMN2
SCHEMBL21020880 0.87 ACACB (0.38) HDAC1ACACB
SCHEMBL21020174 0.86 MAPT (0.38) HDAC1HDAC6PRMT5WDR77LMNA
SCHEMBL24063578 0.85 ACACB (0.54) HDAC1HDAC6ACACBPRMT5WDR77
SCHEMBL21020779 0.84 ACACB (0.40) ACACB
SCHEMBL21020889 0.84 MEN1 (0.39) HDAC1HDAC6PRMT5WDR77LMNA
SCHEMBL21020840 0.84 MEN1 (0.37) HDAC1HDAC6ACACBPRMT5WDR77
SCHEMBL21020899 0.84 PSMB5 (0.40) HDAC1HDAC6PRMT5WDR77DRD2

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-11186548-B2 Compounds for central reactivation of organophosphorus-based compound-inhibited acetylcholinesterase and/or inactivation of organophosphorus-based acetylcholinesterase inhibitors and related compositions methods and systems for making and using them LAWRENCE LIVERMORE NATIONAL SECURITY, LLC (US) 2021-11-30 US disclosed
US-20190152920-A1 COMPOUNDS FOR CENTRAL REACTIVATION OF ORGANOPHOSPHORUS- BASED COMPOUND-INHIBITED ACETYLCHOLINESTERASE AND/OR INACTIVATION OF ORGANOPHOSPHORUS-BASED ACETYLCHOLINESTERASE INHIBITORS AND RELATED COMPOSITIONS METHODS AND SYSTEMS FOR MAKING AND USING THEM U.S. DEPARTMENT OF ENERGY 2019-05-23 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-20190152920-A1 COMPOUNDS FOR CENTRAL REACTIVATION OF ORGANOPHOSPHORUS- BASED COMPOUND-INHIBITED ACETYLCHOLINESTERASE AND/OR INACTIVATION OF ORGANOPHOSPHORUS-BASED ACETYLCHOLINESTERASE INHIBITORS AND RELATED COMPOSITIONS METHODS AND SYSTEMS FOR MAKING AND USING THEM ACHE, BCHE, CHAT HDAC1 230/4885HDAC6 1134/4885ACACB 178/4885
US-11186548-B2 Compounds for central reactivation of organophosphorus-based compound-inhibited acetylcholinesterase and/or inactivation of organophosphorus-based acetylcholinesterase inhibitors and related compositions methods and systems for making and using them ACHE, BCHE, CHAT HDAC1 230/4885HDAC6 1134/4885ACACB 178/4885

“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.