SCHEMBL872474

SCHEMBL872474

CCOC(=O)C1=CCCCC1SCc1ccccc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.40
NPC1 O15118 3/20 0.40
CYP2C9 P11712 2/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C19 P33261 1/20 0.40
ADORA2A P29274 1/20 0.40
TLR4 O00206 3/20 0.39
SMN1; SMN2 Q16637 4/20 0.39
RAB9A P51151 2/20 0.39
CTSK P43235 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
TSHR P16473 2/20 0.38
NFKB1 P19838 1/20 0.38
NFKB2 Q00653 1/20 0.38
RELA Q04206 1/20 0.38
ATM Q13315 1/20 0.38
PKM P14618 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38
CYP1A2 P05177 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
SCHEMBL872175 0.87 ALDH1A1 (0.40) ALDH1A1TLR4SMN1; SMN2L3MBTL1NPSR1
SCHEMBL27985642 0.83 DDB1 (0.43) ALDH1A1CYP2C19SMN1; SMN2CTSKDDB1
SCHEMBL878254 0.78 TLR4 (0.48) ALDH1A1CYP2C9CYP3A4TLR4TSHR
SCHEMBL18204522 0.77 TLR4 (0.41) NPC1TLR4RAB9ATSHR
SCHEMBL872462 0.76 TLR4 (0.56) ALDH1A1TLR4SMN1; SMN2L3MBTL1POLB
SCHEMBL871622 0.75 TLR4 (0.50) ALDH1A1CYP2C19TLR4L3MBTL1TSHR
SCHEMBL8746923 0.71 TLR4 (0.47) ALDH1A1NPC1TLR4SMN1; SMN2RAB9A
SCHEMBL16489094 0.71 TLR4 (0.45) ALDH1A1NPC1TLR4SMN1; SMN2RAB9A
SCHEMBL18059821 0.71 CA1 (0.45) ALDH1A1NPC1TLR4SMN1; SMN2RAB9A
SCHEMBL10229490 0.70 TLR4 (0.44) ALDH1A1NPC1TLR4SMN1; SMN2RAB9A

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 ALDH1A1 740/4885NPC1 3698/4885CYP2C9 773/4885
US-20040063685-A1 Cycloalkene antisepsis drug with antibacterial, antifungal, nonsteroidal antiinflammatory, steroid and/or anticoagulant agents ELANE, MMP8, SERPINC1 ALDH1A1 3244/4885NPC1 3574/4885CYP2C9 167/4885
US-20090105314-A1 Pharmaceutical Agent TLR1, TLR6, TPMT ALDH1A1 922/4885NPC1 3485/4885CYP2C9 261/4885
US-20090062355-A1 Pharmaceutical Product ATF1, ATF4, TLR8 ALDH1A1 939/4885NPC1 4016/4885CYP2C9 1901/4885
US-20060058288-A1 Severe sepsis preventive therapeutic agent TLR1, TLR5, TLR4 ALDH1A1 3216/4885NPC1 3606/4885CYP2C9 3444/4885
US-20110184034-A1 Severe sepsis preventive therapeutic agent TLR1, TLR5, TLR4 ALDH1A1 3168/4885NPC1 3692/4885CYP2C9 3538/4885
US-20120077856-A1 PHARMACEUTICAL PRODUCT ATF1, ATF4, TLR8 ALDH1A1 939/4885NPC1 4016/4885CYP2C9 1901/4885
US-20100016381-A1 STABLE EMULSION COMPOSITION LIPA, PHOSPHO1, CEL ALDH1A1 974/4885NPC1 341/4885CYP2C9 1290/4885

“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.