Sugi Predict

Sugi Predict / Compounds / SCHEMBL1828802

SCHEMBL1828802

SCHEMBL1828802

CCOC=C(C(=O)OCC)C(=O)C(F)(F)C(F)(F)F

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPSR1 Q6W5P4 4/20 0.42
▸ GLO1 Q04760 1/20 0.42
▸ CYP2D6 P10635 2/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ MEN1 O00255 5/20 0.37
▸ KMT2A Q03164 5/20 0.37
▸ LMNA P02545 4/20 0.37
▸ MAPT P10636 4/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ CYP2C9 P11712 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37
▸ CES2 O00748 1/20 0.35
▸ CES1 P23141 1/20 0.35
▸ MAPK1 P28482 2/20 0.35
▸ KDM4E B2RXH2 1/20 0.35
▸ S1PR4 O95977 1/20 0.34
▸ S1PR1 P21453 1/20 0.34
▸ DHODH Q02127 2/20 0.33
▸ GAA P10253 3/20 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
SCHEMBL1828800 1.00 NPSR1 (0.42) NPSR1GLO1CYP2D6ALDH1A1SMN1; SMN2
SCHEMBL18936279 0.87 NPSR1 (0.30) NPSR1
SCHEMBL18936297 0.87 NPSR1 (0.42) NPSR1GLO1CYP2D6ALDH1A1SMN1; SMN2
SCHEMBL18936295 0.87 NPSR1 (0.42) NPSR1GLO1CYP2D6ALDH1A1SMN1; SMN2
SCHEMBL18936278 0.87 NPSR1 (0.30) NPSR1
SCHEMBL251634 0.86 NPSR1 (0.44) NPSR1GLO1CYP2D6ALDH1A1SMN1; SMN2
SCHEMBL5188862 0.86 NPSR1 (0.44) NPSR1GLO1CYP2D6ALDH1A1SMN1; SMN2
SCHEMBL215091 0.86 NPSR1 (0.44) NPSR1GLO1CYP2D6ALDH1A1SMN1; SMN2
SCHEMBL5074733 0.85 NPSR1 (0.43) NPSR1GLO1CYP2D6ALDH1A1SMN1; SMN2
SCHEMBL19223 0.83 NPSR1 (0.42) NPSR1GLO1CYP2D6ALDH1A1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3267996-B1 PYRAZOLOPYRIMIDINE INHIBITORS OF IRAK4 ACTIVITY MERCK SHARP & DOHME (US) 2020-11-11 — — EP disclosed
US-10329294-B2 Pyrazolopyrimidine inhibitors of IRAK4 activity MERCK SHARP & DOHME CORP. (US) 2019-06-25 — — US disclosed
US-20180051028-A1 PYRAZOLOPYRIMIDINE INHIBITORS OF IRAK4 ACTIVITY MERCK SHARP & DOHME CORP. (US) 2018-02-22 — — US disclosed
EP-3267996-A1 PYRAZOLOPYRIMIDINE INHIBITORS OF IRAK4 ACTIVITY Merck Sharp & Dohme Corp. (US) 2018-01-17 — — EP disclosed
EP-3178813-A1 METHOD FOR PREPARING HALOGENATED 3-OXOCARBOXYLATES CARRYING A 2-ALKOXYMETHYLIDENE OR A 2-DIALKYLAMINOMETHYLIDENE GROUP BASF SE (DE) 2017-06-14 — — EP disclosed
EP-2352723-B1 PESTICIDAL N-ARYL- OR N-HETEROARYL PYRAZOLE CARBOXAMIDE COMPOUNDS BAYER IP GMBH (DE) 2016-11-23 — — EP disclosed
WO-2016144846-A1 PYRAZOLOPYRIMIDINE INHIBITORS OF IRAK4 ACTIVITY MERCK SHARP & DOHME CORP. (US) 2016-09-15 — — WO disclosed
EP-2401265-B1 DERIVATIVES OF 1-PYRI(MID)IN-2-YL-PYRAZOLE-4-CARBOXYLIC ACID WHICH ARE USEFUL FOR THERAPY OR PROPHYLAXIS OF CARDIOVASCULAR DISEASES MERCK SHARP & DOHME (US) 2016-09-14 — — EP disclosed
US-20150099766-A1 Novel halogen-substituted compounds BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-04-09 — — US disclosed
US-8946234-B2 Halogen-substituted compounds BAYER CROPSCIENCE AG (DE) 2015-02-03 — — US disclosed
US-8507512-B2 Soluble guanylate cyclase activators MERCK SHARP & DOHME CORP. (US) 2013-08-13 — — US disclosed
US-20110301181-A1 halogen-substituted compounds BAYER CROPSCIENCE AG (DE) 2011-12-08 — — US disclosed
EP-2352723-A2 HALOGEN-SUBSTITUTED COMPOUNDS USED AS PESTICIDES Bayer CropScience AG (DE) 2011-08-10 — — EP disclosed
US-20110184188-A1 Insecticidal Benzenedicarboxamide Derivative BAYER CROPSCIENCE AG (DE) 2011-07-28 — — US disclosed
EP-2318374-A2 INSECTICIDAL BENZENEDICARBOXAMIDE DERIVATIVE Bayer CropScience AG (DE) 2011-05-11 — — EP disclosed
US-20100216764-A1 Soluble Guanylate Cyclase Activators MERCK SHARP & DOHME LLC 2010-08-26 — — US disclosed
WO-2010051926-A2 NEW HALOGEN-SUBSTITUTED BONDS BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2010-05-14 — — WO disclosed
WO-2010012442-A2 INSECTICIDAL BENZENEDICARBOXAMIDE DERIVATIVE BAYER CROPSCIENCE AG (DE) 2010-02-04 — — 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 (6 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-10329294-B2 Pyrazolopyrimidine inhibitors of IRAK4 activity IRAK4, IRAK2, IRAK1 NPSR1 4736/4885GLO1 3023/4885CYP2D6 3277/4885
US-20110301181-A1 halogen-substituted compounds L3MBTL4, QSOX1, L3MBTL3 NPSR1 1886/4885GLO1 155/4885CYP2D6 441/4885
US-20110184188-A1 Insecticidal Benzenedicarboxamide Derivative DDT, BRD9, BCL2A1 NPSR1 2948/4885GLO1 1192/4885CYP2D6 530/4885
US-20180051028-A1 PYRAZOLOPYRIMIDINE INHIBITORS OF IRAK4 ACTIVITY IRAK4, IRAK2, IRAK1 NPSR1 4736/4885GLO1 3023/4885CYP2D6 3277/4885
US-20150099766-A1 Novel halogen-substituted compounds L3MBTL4, PRDX4, PRDX1 NPSR1 1795/4885GLO1 304/4885CYP2D6 593/4885
US-20100216764-A1 Soluble Guanylate Cyclase Activators GUCY1B1, GUCY1A1, GUCY1A2 NPSR1 2566/4885GLO1 420/4885CYP2D6 3215/4885

“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.