SCHEMBL2748816

SCHEMBL2748816

O=C(OCCSCCO)c1ccccc1

nearest known ligand 0.59

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.59
LMNA P02545 2/20 0.56
ALDH1A1 P00352 2/20 0.51
MAPK1 P28482 2/20 0.49
TSHR P16473 2/20 0.49
L3MBTL1 Q9Y468 2/20 0.49
HIF1A Q16665 1/20 0.49
SLC6A2 P23975 1/20 0.49
SLC6A3 Q01959 1/20 0.49
KMT2A Q03164 1/20 0.49
SMN1; SMN2 Q16637 2/20 0.46
ESR1 P03372 1/20 0.45
ESR2 Q92731 1/20 0.45
NPC1 O15118 1/20 0.44
RAB9A P51151 1/20 0.44
F2 P00734 1/20 0.44
KDM4E B2RXH2 1/20 0.42
GAA P10253 1/20 0.42

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
SCHEMBL31561684 0.91 TSHR (0.46) TDP1LMNAALDH1A1MAPK1TSHR
SCHEMBL31561682 0.91 TSHR (0.46) TDP1LMNAALDH1A1MAPK1TSHR
SCHEMBL20475323 0.86 TDP1 (0.59) TDP1LMNAALDH1A1MAPK1TSHR
SCHEMBL2748895 0.85 TDP1 (0.58) TDP1LMNAALDH1A1MAPK1TSHR
SCHEMBL9776616 0.83 TDP1 (0.59) TDP1LMNAALDH1A1MAPK1TSHR
SCHEMBL11253150 0.82 ALDH1A1 (0.40) TDP1LMNAALDH1A1MAPK1TSHR
Ethylene Glycol SCHEMBL226024 0.81 TDP1 (0.73) TDP1LMNAALDH1A1MAPK1TSHR
SCHEMBL55026 0.81 TDP1 (0.73) TDP1LMNAALDH1A1MAPK1TSHR
SCHEMBL6835429 0.80 TDP1 (0.70) TDP1LMNAALDH1A1MAPK1TSHR
Water SCHEMBL12971528 0.80 TDP1 (0.70) TDP1LMNAALDH1A1MAPK1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4493533-A FLUORESCENCE MICROSCOPY HOFFMANN-LA ROCHE INC. (US) 1985-01-15 US claimed
EP-1752457-B1 FUSED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL (JP) 2014-03-19 EP disclosed
US-8178543-B2 growth factor receptor tyrosine kinase inhibitor; anticarcinogenic agents; N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-05-15 US disclosed
WO-2010036917-A1 PREVENTION AND TREATMENT OF CANCER WITH RAS GENE MUTATION TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-04-01 WO disclosed
WO-2010036910-A1 HEART PROTECTION BY ADMINISTERING AN AMP-ACTIVATED PROTEIN KINASE ACTIVATOR OHTA YOSHIKAZU (JP) 2010-04-01 WO disclosed
WO-2010036928-A1 PREVENTION AND TREATMENT OF CANCER WITH LKB1 NON-EXPRESSION (DELETION OR MUTATION) TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-04-01 WO disclosed
US-20090203717-A1 FUSED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-08-13 US disclosed
US-7507740-B2 Fused heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-03-24 US disclosed
US-20090029973-A1 FUSED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-01-29 US disclosed
US-20090018335-A1 FUSED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-01-15 US disclosed
US-20070244132-A1 Fused Heterocyclic Compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2007-10-18 US disclosed
EP-1752457-A1 FUSED HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2007-02-14 EP disclosed
US-4493533-A FLUORESCENCE MICROSCOPY HOFFMANN-LA ROCHE INC. (US) 1985-01-15 US 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 (4 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-20090203717-A1 FUSED HETEROCYCLIC COMPOUND NOX3, ERBB3, CBR3 TDP1 3816/4885LMNA 2833/4885ALDH1A1 3045/4885
US-20070244132-A1 Fused Heterocyclic Compound NOX3, ERBB3, CBR3 TDP1 3816/4885LMNA 2833/4885ALDH1A1 3045/4885
US-20090029973-A1 FUSED HETEROCYCLIC COMPOUND NOX3, ERBB3, CBR3 TDP1 3816/4885LMNA 2833/4885ALDH1A1 3045/4885
US-20090018335-A1 FUSED HETEROCYCLIC COMPOUND NOX3, ERBB3, CBR3 TDP1 3816/4885LMNA 2833/4885ALDH1A1 3045/4885

“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.