Sugi Predict

Sugi Predict / Compounds / SCHEMBL20001161

SCHEMBL20001161

SCHEMBL20001161

COC(=O)c1ccc(-c2ccc(Oc3cc4c(cc3OCCOCCOCCN)CCN[C@]4(C)CC(=O)Nc3nccs3)cc2F)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PCSK9 Q8NBP7 4/20 0.48
▸ MAP1LC3B Q9GZQ8 4/20 0.48
▸ CYP1A2 P05177 1/20 0.32
▸ CYP3A4 P08684 1/20 0.32
▸ CYP2D6 P10635 1/20 0.32
▸ CYP2C9 P11712 1/20 0.32
▸ CYP2C19 P33261 1/20 0.32
▸ KMT2A Q03164 1/20 0.32
▸ ALDH1A1 P00352 3/20 0.32
▸ SCN9A Q15858 1/20 0.31
▸ LMNA P02545 1/20 0.31
▸ BRAF P15056 1/20 0.31
▸ NPC1 O15118 4/20 0.31
▸ RAB9A P51151 4/20 0.31
▸ SMN1; SMN2 Q16637 2/20 0.31
▸ PKM P14618 1/20 0.31
▸ TP53 P04637 1/20 0.31
▸ HPGD P15428 1/20 0.31
▸ ALOX15 P16050 1/20 0.31
▸ L3MBTL1 Q9Y468 1/20 0.31

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
SCHEMBL30228883 1.00 PCSK9 (0.48) PCSK9MAP1LC3BCYP1A2CYP3A4CYP2D6
SCHEMBL19995782 0.94 PCSK9 (0.47) PCSK9MAP1LC3BKMT2AALDH1A1SCN9A
SCHEMBL19995779 0.94 PCSK9 (0.47) PCSK9MAP1LC3BKMT2AALDH1A1SCN9A
SCHEMBL22697392 0.91 PCSK9 (0.47) PCSK9MAP1LC3BCYP1A2CYP3A4CYP2D6
SCHEMBL22697222 0.90 PCSK9 (0.51) PCSK9MAP1LC3BKMT2AALDH1A1SCN9A
SCHEMBL30228564 0.90 PCSK9 (0.51) PCSK9MAP1LC3BKMT2AALDH1A1SCN9A
SCHEMBL20001067 0.89 PCSK9 (0.47) PCSK9MAP1LC3BKMT2AALDH1A1LMNA
SCHEMBL22687386 0.89 PCSK9 (0.47) PCSK9MAP1LC3BKMT2AALDH1A1LMNA
SCHEMBL20001084 0.89 PCSK9 (0.43) PCSK9MAP1LC3BCYP1A2CYP3A4CYP2D6
SCHEMBL30228569 0.89 PCSK9 (0.43) PCSK9MAP1LC3BCYP1A2CYP3A4CYP2D6

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 2259/4885CYP1A2 2752/4885
US-11008313-B2 Substituted 1-methyl-1,2,3,4-tetrahydroisoquinoline molecules as PCSK9 allosteric binders PCSK9, PCSK7, LDLR PCSK9 1/4885MAP1LC3B 2190/4885CYP1A2 2752/4885

“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.