SCHEMBL878254

SCHEMBL878254

CCOC(=O)C1=CCCCC1SCc1ccc(F)cc1F

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TLR4 O00206 9/20 0.48
ALDH1A1 P00352 2/20 0.44
TDP1 Q9NUW8 1/20 0.44
ALOX5 P09917 1/20 0.36
TSHR P16473 1/20 0.34
HTR2A P28223 2/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2C9 P11712 1/20 0.34
P2RY12 Q9H244 1/20 0.34
DPP4 P27487 1/20 0.34
DPP8 Q6V1X1 1/20 0.34
DPP9 Q86TI2 1/20 0.34
DPP7 Q9UHL4 1/20 0.34
TP53 P04637 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
SCHEMBL872462 0.90 TLR4 (0.56) TLR4ALDH1A1TDP1TP53
SCHEMBL872382 0.78 TLR4 (0.60) TLR4ALDH1A1TDP1CYP3A4CYP2C9
SCHEMBL872474 0.78 ALDH1A1 (0.40) TLR4ALDH1A1TSHRCYP3A4CYP2C9
SCHEMBL872175 0.75 ALDH1A1 (0.40) TLR4ALDH1A1TDP1
SCHEMBL28773950 0.73 TLR4 (0.40) TLR4ALDH1A1CYP3A4CYP2C9TP53
SCHEMBL21218154 0.73 TLR4 (0.44) TLR4ALDH1A1TDP1CYP3A4CYP2C9
SCHEMBL28531536 0.73 TLR4 (0.44) TLR4ALDH1A1TDP1CYP3A4CYP2C9
SCHEMBL19797161 0.72 TLR4 (0.43) TLR4CYP3A4CYP2C9TP53
SCHEMBL18204522 0.71 TLR4 (0.41) TLR4TSHR
SCHEMBL19970477 0.71 TLR4 (0.43) TLR4ALDH1A1TDP1CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120077856-A1 PHARMACEUTICAL PRODUCT TAKEDA PHARMACEUTICAL COMPANY LIMITED 2012-03-29 US disclosed
EP-2366389-A1 Severe sepsis preventive therapeutic agent Takeda Pharmaceutical Company Limited (JP) 2011-09-21 EP disclosed
EP-1209149-B9 SUBSTITUTED AROMATIC-RING COMPOUNDS, PROCESS FOR PRODUCING THE SAME, AND USE TAKEDA PHARMACEUTICAL (JP) 2011-08-31 EP disclosed
US-20110184034-A1 Severe sepsis preventive therapeutic agent TAKEDA PHARMACEUTICAL COMPANY LIMITED 2011-07-28 US disclosed
EP-2260869-A2 Pharmaceutical product Takeda Pharmaceutical Company Limited (JP) 2010-12-15 EP disclosed
EP-2255785-A2 Stable emulsion composition Takeda Pharmaceutical Company Limited (JP) 2010-12-01 EP disclosed
EP-1209149-B1 SUBSTITUTED AROMATIC-RING COMPOUNDS, PROCESS FOR PRODUCING THE SAME, AND USE TAKEDA PHARMACEUTICAL (JP) 2010-09-29 EP disclosed
US-20100016381-A1 STABLE EMULSION COMPOSITION TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-01-21 US disclosed
US-20090105314-A1 Pharmaceutical Agent TAKEDA PHARMACEUTICAL COMPANY LIMITED 2009-04-23 US disclosed
US-20090062355-A1 Pharmaceutical Product TAKEDA PHARMACEUTICAL COMPANY LIMITED 2009-03-05 US disclosed
EP-2018855-A1 PHARMACEUTICAL AGENT Takeda Pharmaceutical Company Limited (JP) 2009-01-28 EP disclosed
US-7417059-B2 Substituted aromatic-ring compounds, process for producing the same and use TAKEDA PHARMACETICAL COMPANY LIMITED (JP) 2008-08-26 US disclosed
EP-1875926-A1 STABLE EMULSION COMPOSITION Takeda Pharmaceutical Company Limited (JP) 2008-01-09 EP disclosed
US-7078540-B1 Substituted aromatic-ring compounds, process for producing the same, and use TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2006-07-18 US disclosed
US-20060058288-A1 Severe sepsis preventive therapeutic agent TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2006-03-16 US disclosed
US-20050176783-A1 Substituted aromatic-ring compounds, process for producing the same and use TAMURA NORIKAZU (JP) 2005-08-11 US disclosed
EP-1495756-A1 SEVERE SEPSIS PREVENTIVE THERAPEUTIC AGENT Takeda Chemical Industries, Ltd. (JP) 2005-01-12 EP disclosed
US-20040063685-A1 Cycloalkene antisepsis drug with antibacterial, antifungal, nonsteroidal antiinflammatory, steroid and/or anticoagulant agents TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2004-04-01 US disclosed
EP-1348443-A1 COMBINATION DRUGS Takeda Chemical Industries, Ltd. (JP) 2003-10-01 EP disclosed
EP-1209149-A1 SUBSTITUTED AROMATIC-RING COMPOUNDS, PROCESS FOR PRODUCING THE SAME, AND USE Takeda Chemical Industries, Ltd. (JP) 2002-05-29 EP 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 (8 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-20050176783-A1 Substituted aromatic-ring compounds, process for producing the same and use IL1B, IL1A, ARG1 TLR4 129/4885ALDH1A1 740/4885TDP1 3900/4885
US-20040063685-A1 Cycloalkene antisepsis drug with antibacterial, antifungal, nonsteroidal antiinflammatory, steroid and/or anticoagulant agents ELANE, MMP8, SERPINC1 TLR4 567/4885ALDH1A1 3244/4885TDP1 2379/4885
US-20090105314-A1 Pharmaceutical Agent TLR1, TLR6, TPMT TLR4 8/4885ALDH1A1 922/4885TDP1 1550/4885
US-20090062355-A1 Pharmaceutical Product ATF1, ATF4, TLR8 TLR4 13/4885ALDH1A1 939/4885TDP1 3949/4885
US-20060058288-A1 Severe sepsis preventive therapeutic agent TLR1, TLR5, TLR4 TLR4 3/4885ALDH1A1 3216/4885TDP1 3679/4885
US-20110184034-A1 Severe sepsis preventive therapeutic agent TLR1, TLR5, TLR4 TLR4 3/4885ALDH1A1 3168/4885TDP1 3831/4885
US-20120077856-A1 PHARMACEUTICAL PRODUCT ATF1, ATF4, TLR8 TLR4 13/4885ALDH1A1 939/4885TDP1 3949/4885
US-20100016381-A1 STABLE EMULSION COMPOSITION LIPA, PHOSPHO1, CEL TLR4 3789/4885ALDH1A1 974/4885TDP1 3391/4885

“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.