SCHEMBL1464495

SCHEMBL1464495

O=C(O)c1cc(SSc2cc(C(=O)O)c([N+](=O)[O-])c(N3C(=O)CCC3=O)c2)cc(N2C(=O)CCC2=O)c1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DTYMK P23919 1/20 0.46
PKM P14618 4/20 0.37
ALDH1A1 P00352 6/20 0.35
MAPT P10636 4/20 0.35
GAA P10253 3/20 0.35
MEN1 O00255 3/20 0.35
KMT2A Q03164 3/20 0.35
LMNA P02545 2/20 0.35
TDP1 Q9NUW8 2/20 0.35
POLB P06746 2/20 0.35
APEX1 P27695 1/20 0.35
CASP6 P55212 1/20 0.35
CTDSP1 Q9GZU7 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
CA12 O43570 1/20 0.33
CA1 P00915 1/20 0.33
CA9 Q16790 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP2D6 P10635 1/20 0.33
CYP2C19 P33261 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
SCHEMBL4204234 1.00 DTYMK (0.46) DTYMKPKMALDH1A1MAPTGAA
SCHEMBL5577849 0.89 DTYMK (0.57) DTYMKPKMALDH1A1MAPTGAA
SCHEMBL3729139 0.78 TSHR (0.46) PKMALDH1A1MAPTGAAMEN1
SCHEMBL14832093 0.76 PKM (0.34) PKMALDH1A1MAPTGAAMEN1
SCHEMBL29832561 0.75 DTYMK (0.33) DTYMKGAACA12CA1CA9
SCHEMBL1464604 0.75 CA12 (0.41) DTYMKALDH1A1GAAKMT2ALMNA
SCHEMBL29980154 0.74 DTYMK (0.63) DTYMKPKMALDH1A1MAPTGAA
SCHEMBL29283163 0.73 DTYMK (0.53) DTYMKPKMALDH1A1MAPTMEN1
SCHEMBL6691682 0.72 CA12 (0.36) DTYMKPKMALDH1A1MAPTGAA
SCHEMBL15956316 0.71 ALDH1A1 (0.53) ALDH1A1MAPTKMT2ATDP1POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7727776-B2 Core-shell nanoparticles for detection based on SERS HONEYWELL INTERNATIONAL INC. (US) 2010-06-01 US claimed
US-20050089901-A1 Raman-active reagents and the use thereof NI, JING 2005-04-28 US claimed
US-20210033602-A1 Simplifying Solid-Phase Microextraction (SPME)-Based Analytical Measurements of Exceedingly Small-Volume Samples by Application of Negligible Depletion UNIVERSITY OF UTAH (US) 2021-02-04 US disclosed
US-20110070662-A1 RAMAN-ACTIVE REAGENTS AND THE USE THEREOF IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. (US) 2011-03-24 US disclosed
US-7829348-B2 Raman-active reagents and the use thereof IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. (US) 2010-11-09 US disclosed
US-7727776-B2 Core-shell nanoparticles for detection based on SERS HONEYWELL INTERNATIONAL INC. (US) 2010-06-01 US disclosed
US-20080096289-A1 CORE-SHELL NANOPARTICLES FOR DETECTION BASED ON SERS HONEYWELL INTERNATIONAL INC. (US) 2008-04-24 US disclosed
US-20050089901-A1 Raman-active reagents and the use thereof NI, JING 2005-04-28 US disclosed
WO-2005001113-A2 METHODS FOR DETECTING NUCLEIC ACID VARIATIONS THOMAS JEFFERSON UNIVERSITY (US) 2005-01-06 WO disclosed