Sugi Predict

Sugi Predict / Compounds / SCHEMBL3964088

SCHEMBL3964088

SCHEMBL3964088

O=C(O)CC(=O)Cc1cc(F)c(F)cc1F

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 Q13547 1/20 0.41
▸ HDAC8 Q9BY41 1/20 0.41
▸ CXCL8 P10145 2/20 0.35
▸ FFAR1 O14842 1/20 0.35
▸ FFAR4 Q5NUL3 1/20 0.35
▸ DPP4 P27487 4/20 0.35
▸ MMP2 P08253 2/20 0.33
▸ MMP1 P03956 1/20 0.33
▸ MMP9 P14780 1/20 0.33
▸ MMP12 P39900 1/20 0.33
▸ SLC1A3 P43003 1/20 0.32
▸ SLC1A2 P43004 1/20 0.32
▸ SLC1A1 P43005 1/20 0.32
▸ EGLN2 Q96KS0 1/20 0.32
▸ EGLN1 Q9GZT9 1/20 0.32
▸ EGLN3 Q9H6Z9 1/20 0.32

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
SCHEMBL29850417 1.00 HDAC1 (0.41) HDAC1HDAC8CXCL8FFAR1FFAR4
SCHEMBL29142065 0.85 NPSR1 (0.39) HDAC1HDAC8CXCL8FFAR1FFAR4
SCHEMBL29181837 0.83 HDAC1 (0.35) HDAC1HDAC8CXCL8SLC1A3SLC1A2
SCHEMBL332576 0.83 CXCL8 (0.43) HDAC1HDAC8CXCL8DPP4MMP2
SCHEMBL29362137 0.83 CXCL8 (0.43) HDAC1HDAC8CXCL8DPP4MMP2
SCHEMBL28181253 0.82 HDAC1 (0.40) HDAC1HDAC8DPP4MMP2MMP1
SCHEMBL12187861 0.82 HDAC1 (0.40) HDAC1HDAC8DPP4MMP2MMP1
SCHEMBL30734413 0.81 CXCL8 (0.42) HDAC1HDAC8CXCL8DPP4MMP2
SCHEMBL29140954 0.81 CXCL8 (0.42) HDAC1HDAC8CXCL8DPP4MMP2
SCHEMBL27898388 0.81 MMP12 (0.42) HDAC1HDAC8FFAR1FFAR4DPP4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-115583935-A Preparation method of 4- (2, 4, 5-trifluorophenyl) -3-oxybutyrate ester 浙江工业大学 2023-01-10 — — CN claimed
CN-109956865-B Preparation method of sitagliptin intermediate 浙江瑞博制药有限公司 2022-09-13 — — CN claimed
CN-113846131-A Method for preparing (R) -3-amino-4- (2,4, 5-trifluorophenyl) -butyric acid 尚科生物医药（上海）有限公司 2021-12-28 — — CN claimed
WO-2021118137-A1 METHOD FOR ENZYMATICALLY PRODUCING BETA AMINO ACID USING NOVEL ESTER HYDROLASE 건국대학교 산학협력단 2021-06-17 — — WO claimed
CN-109956865-A A kind of preparation method of sitagliptin intermediate 浙江瑞博制药有限公司 2019-07-02 — — CN claimed
CN-108866021-A A kind of transaminase mutant and preparing the application in sitagliptin intermediate 浙江工业大学 2018-11-23 — — CN claimed
CN-107384887-A A kind of aminopherase, mutant and its application for preparing sitagliptin 浙江工业大学 2017-11-24 — — CN claimed
CN-105331651-A Sitagliptin and enzyme-chemical preparation method of intermediate of sitagliptin SYNCOZYMES SHANGHAI CO LTD 2016-02-17 — — CN claimed
CN-103058856-B Method for preparing 4-(2,4,5-trifluorophenyl)-5-oxobutyric acid UNIV ZHEJIANG 2014-11-26 — — CN claimed
CN-118063351-B Green synthesis of chiral beta amino acids using biological enzymes and immobilized aminotransferase used 北京元延医药科技股份有限公司 2024-06-28 — — CN disclosed
CN-118063351-A Green synthesis of chiral beta amino acids using biological enzymes and immobilized aminotransferase used 北京元延医药科技股份有限公司 2024-05-24 — — CN disclosed
CN-115819258-A Preparation method of sitagliptin intermediate by using phosphine-oxygen double bond-containing catalyst 浙江大学 2023-03-21 — — CN disclosed
CN-109956865-B Preparation method of sitagliptin intermediate 浙江瑞博制药有限公司 2022-09-13 — — CN disclosed
CN-111793012-B Novel sitagliptin intermediate and preparation method thereof 尚科生物医药（上海）有限公司 2022-06-10 — — CN disclosed
CN-102320957-A Method for preparing 4-(2,4,5-trifluorophenyl)-3-oxo-butanoic acid UNIV ZHEJIANG 2012-01-18 — — CN disclosed
WO-2011135586-A2 PROCESS FOR THE PREPARATION OF CHIRAL BETA AMINO CARBOXAMIDE DERIVATIVES SUN PHARMACEUTICAL INDUSTRIES LTD. (IN) 2011-11-03 — — WO disclosed
US-20090192326-A1 Preparation of sitagliptin intermediate TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2009-07-30 — — US disclosed
WO-2009064476-A1 PREPARATION OF SITAGLIPTIN INTERMEDIATE TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2009-05-22 — — WO disclosed
US-20090123983-A1 Processes for preparing an intermediate of sitagliptin via enzymatic reduction TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2009-05-14 — — US disclosed
WO-2009045507-A2 PROCESSES FOR PREPARING AN INTERMEDIATE OF SITAGLIPTIN VIA ENZYMATIC REDUCTION TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2009-04-09 — — 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-20090192326-A1 Preparation of sitagliptin intermediate DPP4, DPP7, DPP3 HDAC1 1954/4885HDAC8 2058/4885CXCL8 4084/4885
US-20090123983-A1 Processes for preparing an intermediate of sitagliptin via enzymatic reduction DPP4, DPP3, SI HDAC1 1386/4885HDAC8 2005/4885CXCL8 4314/4885

“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.