Sugi Predict

Sugi Predict / Compounds / SCHEMBL522925

SCHEMBL522925

SCHEMBL522925

CN(C)CC[C@H](O)c1cccs1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 1/20 0.48
▸ RAB9A P51151 1/20 0.48
▸ KMT2A Q03164 1/20 0.48
▸ CACNA2D1 P54289 1/20 0.45
▸ CYP3A4 P08684 1/20 0.43
▸ CYP2D6 P10635 1/20 0.43
▸ SLC6A2 P23975 1/20 0.43
▸ SLC6A4 P31645 1/20 0.43
▸ SLC6A3 Q01959 1/20 0.43
▸ KCNH2 Q12809 1/20 0.43
▸ HTR1A P08908 2/20 0.42
▸ HTR2A P28223 1/20 0.40
▸ HRH1 P35367 1/20 0.40
▸ ALOX5 P09917 1/20 0.39
▸ CES2 O00748 1/20 0.39
▸ CES1 P23141 1/20 0.39
▸ KEAP1 Q14145 1/20 0.39
▸ LMNA P02545 1/20 0.38
▸ TP53 P04637 1/20 0.38
▸ POLB P06746 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
SCHEMBL1200623 1.00 NPC1 (0.48) NPC1RAB9AKMT2ACACNA2D1CYP3A4
SCHEMBL4156 1.00 NPC1 (0.48) NPC1RAB9AKMT2ACACNA2D1CYP3A4
SCHEMBL4621336 0.98 NPC1 (0.47) NPC1RAB9AKMT2ACACNA2D1CYP3A4
Hydrochloric Acid SCHEMBL27710967 0.98 NPC1 (0.47) NPC1RAB9AKMT2ACACNA2D1CYP3A4
SCHEMBL4619913 0.98 NPC1 (0.47) NPC1RAB9AKMT2ACACNA2D1CYP3A4
Hydrochloric Acid SCHEMBL27899374 0.98 NPC1 (0.47) NPC1RAB9AKMT2ACACNA2D1CYP3A4
SCHEMBL4621986 0.98 NPC1 (0.47) NPC1RAB9AKMT2ACACNA2D1CYP3A4
Alcohol SCHEMBL6236373 0.95 CACNA2D1 (0.48) NPC1RAB9AKMT2ACACNA2D1CYP3A4
Tetrahydrothiophene SCHEMBL12971275 0.89 NPC1 (0.41) NPC1RAB9AKMT2ACACNA2D1CYP3A4
SCHEMBL28016938 0.89 CACNA2D1 (0.42) NPC1RAB9AKMT2ACACNA2D1CYP3A4

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 393 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20250075147-A1 FRAGRANCE AND FLAVOR COMPOSITIONS COMPRISING NEW FLAVOR AND FRAGRANCE INGREDIENTS OSMO LABS, PBC 2025-03-06 — — US claimed
CN-118497160-A Ketone reductase mutant and application thereof 杭州善泰生物科技有限公司 2024-08-16 — — CN claimed
CN-115286613-B Preparation method of duloxetine hydrochloride 潍坊市海欣药业有限公司 2023-01-31 — — CN claimed
CN-115286613-A Preparation method of duloxetine hydrochloride 潍坊市海欣药业有限公司 2022-11-04 — — CN claimed
CN-114214295-A Carbonyl reductase and method for synthesizing (S) -3- (dimethylamino) -1- (2-thienyl) -1-propanol 江苏海洋大学 2022-03-22 — — CN claimed
CN-111979207-A Aldehyde ketone reductase and method for preparing chiral duloxetine intermediate by asymmetric reduction 华侨大学 2020-11-24 — — CN claimed
CN-106011096-B Engineered ketoreductase polypeptide and method for preparing (S) -3- (dimethylamino) -1- (thiophene-2-yl) -1-propanol by using same 苏州汉酶生物技术有限公司 2020-11-03 — — CN claimed
US-10724008-B2 Ketoreductases C-LECTA GMBH (DE) 2020-07-28 — — US claimed
CN-109535123-A A kind of preparation method of (S) -3- methylamino -1- (2- thienyl) -1- propyl alcohol 凯瑞斯德生化(苏州)有限公司 2019-03-29 — — CN claimed
EP-3134519-B1 KETOREDUCTASES C LECTA GMBH (DE) 2018-06-06 — — EP claimed
WO-2007096707-A2 IMPROVED SYNTHESIS AND PREPARATIONS OF DULOXETINE SALTS MEDICHEM S.A. (US) 2007-08-30 — — WO claimed
WO-2007095200-A2 A PROCESS FOR THE PREPARATION OF (S)-(+)-N,N-DIMETHYL-3-(1-NAPHTHALENYLOXY)-3-(2-THIENYL)PROPANAMINE, A DULOXETINE INTERMEDIATE TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2007-08-23 — — WO claimed
US-20070167636-A1 IMPROVED PROCESS FOR THE ASYMMETRIC SYNTHESIS OF DULOXETINE ELI LILLY AND COMPANY 2007-07-19 — — US claimed
US-20040181058-A1 Process for preparing 3-heteroaryl-3-hydroxypropanoic acid derivatives LANXESS DEUTSCHLAND GMBH (DE) 2004-09-16 — — US claimed
CN-1497048-A Method for preparing 3-heteroarylradical-3-hydroxy-propionic acid derivative 拜尔公司 2004-05-19 — — CN claimed
EP-1405917-A2 Process for the production of 3-Heteroaryl-3-hydroxy-propionic acid derivatives by enantioselective microbial reduction Bayer Chemicals AG (DE) 2004-04-07 — — EP claimed
US-6541668-B1 Using nucleophilic aromatic displacement in 1,3-dimethyl-2-imidazolidinone or N-methylpyrrolidinone ELI LILLY AND COMPANY 2003-04-01 — — US claimed
EP-0650965-B1 Asymmetric synthesis of (S)-(+)-N,N-dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine an intermediate in the preparation of duloxetine LILLY CO ELI (US) 2001-02-07 — — EP claimed
EP-0650965-A1 Asymmetric synthesis of (S)-(+)-N,N-dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine an intermediate in the preparation of duloxetine ELI LILLY AND COMPANY (US) 1995-05-03 — — EP claimed
US-5362886-A Asymmetric synthesis ELI LILLY AND COMPANY (US) 1994-11-08 — — US claimed

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-20070167636-A1 IMPROVED PROCESS FOR THE ASYMMETRIC SYNTHESIS OF DULOXETINE CYP2D6, TPH2, TPH1 NPC1 1657/4885RAB9A 3049/4885KMT2A 570/4885
US-20040181058-A1 Process for preparing 3-heteroaryl-3-hydroxypropanoic acid derivatives HPD, HAAO, GRHPR NPC1 1532/4885RAB9A 3383/4885KMT2A 1997/4885

“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.