Sugi Predict

Sugi Predict / Compounds / SCHEMBL20001013

SCHEMBL20001013

SCHEMBL20001013

COC(=O)c1ccc(Oc2cc3c(cc2OCc2ncccn2)CCN[C@]3(C)CC(=O)Nc2nccs2)cc1F

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PCSK9 Q8NBP7 4/20 0.45
▸ MAP1LC3B Q9GZQ8 4/20 0.45
▸ SCN9A Q15858 2/20 0.35
▸ ALDH1A1 P00352 2/20 0.35
▸ NPC1 O15118 2/20 0.34
▸ RAB9A P51151 2/20 0.34
▸ L3MBTL1 Q9Y468 2/20 0.34
▸ PKM P14618 1/20 0.34
▸ TP53 P04637 1/20 0.34
▸ HPGD P15428 1/20 0.34
▸ ALOX15 P16050 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ KMT2A Q03164 2/20 0.34
▸ MEN1 O00255 1/20 0.34
▸ KDM4E B2RXH2 1/20 0.34
▸ KDR P35968 1/20 0.34
▸ TSHR P16473 1/20 0.34
▸ CYP1A2 P05177 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ CYP2D6 P10635 1/20 0.33

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
SCHEMBL30228570 1.00 PCSK9 (0.45) PCSK9MAP1LC3BSCN9AALDH1A1NPC1
SCHEMBL20001011 0.94 PCSK9 (0.44) PCSK9MAP1LC3BSCN9AALDH1A1NPC1
SCHEMBL22687459 0.94 PCSK9 (0.44) PCSK9MAP1LC3BSCN9AALDH1A1NPC1
SCHEMBL30228844 0.92 PCSK9 (0.50) PCSK9MAP1LC3BSCN9AALDH1A1NPC1
SCHEMBL20001126 0.92 PCSK9 (0.50) PCSK9MAP1LC3BSCN9AALDH1A1NPC1
SCHEMBL20000947 0.90 PCSK9 (0.46) PCSK9MAP1LC3BALDH1A1NPC1RAB9A
SCHEMBL22697364 0.89 PCSK9 (0.36) PCSK9MAP1LC3BSCN9AKDR
SCHEMBL22697222 0.89 PCSK9 (0.51) PCSK9MAP1LC3BSCN9AALDH1A1NPC1
SCHEMBL30228564 0.89 PCSK9 (0.51) PCSK9MAP1LC3BSCN9AALDH1A1NPC1
SCHEMBL19995737 0.87 PCSK9 (0.50) PCSK9MAP1LC3BSCN9AALDH1A1NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11008313-B2 Substituted 1-methyl-1,2,3,4-tetrahydroisoquinoline molecules as PCSK9 allosteric binders MERCK SHARP & DOHME CORP. (US) 2021-05-18 — — US disclosed
US-20200369657-A1 SUBSTITUTED 1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE MOLECULES AS PCSK9 ALLOSTERIC BINDERS MERCK SHARP & DOHME CORP. (US) 2020-11-26 — — US disclosed
WO-2018057409-A1 SUBSTITUTED 1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE MOLECULES AS PCSK9 ALLOSTERIC BINDERS MERCK SHARP & DOHME CORP. (US) 2018-03-29 — — WO 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-20200369657-A1 SUBSTITUTED 1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE MOLECULES AS PCSK9 ALLOSTERIC BINDERS PCSK9, PCSK7, LDLR PCSK9 1/4885MAP1LC3B 2259/4885SCN9A 2941/4885
US-11008313-B2 Substituted 1-methyl-1,2,3,4-tetrahydroisoquinoline molecules as PCSK9 allosteric binders PCSK9, PCSK7, LDLR PCSK9 1/4885MAP1LC3B 2190/4885SCN9A 2873/4885

“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.