SCHEMBL3404541

SCHEMBL3404541

COc1cc([N+](=O)[O-])ccc1-c1cncs1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.50
IMPDH2 P12268 1/20 0.49
IMPDH1 P20839 1/20 0.49
AAK1 Q2M2I8 1/20 0.47
TDP1 Q9NUW8 2/20 0.46
PKM P14618 1/20 0.43
PDGFRB P09619 1/20 0.42
PDGFRA P16234 1/20 0.42
ALPL P05186 1/20 0.42
KMT2A Q03164 5/20 0.42
MEN1 O00255 3/20 0.42
POLB P06746 1/20 0.42
LMNA P02545 2/20 0.41
MPI P34949 1/20 0.41
GUSB P08236 1/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
CYP19A1 P11511 2/20 0.40
CYP11B1 P15538 2/20 0.40
CYP11B2 P19099 2/20 0.40
ALDH1A1 P00352 1/20 0.40

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
SCHEMBL5005599 0.89 TDP1 (0.49) HTTIMPDH2IMPDH1TDP1PKM
SCHEMBL10915670 0.78 HTT (0.53) HTTTDP1PKMKMT2AMEN1
SCHEMBL1617670 0.77 HTT (0.49) HTTTDP1PKMPDGFRBPDGFRA
SCHEMBL31603145 0.77 ALDH1A1 (0.56) HTTTDP1PDGFRBPDGFRAKMT2A
SCHEMBL9287752 0.77 IMPDH2 (0.52) HTTIMPDH2IMPDH1AAK1PDGFRB
SCHEMBL5008261 0.76 TDP1 (0.50) HTTTDP1KMT2AMEN1SMN1; SMN2
SCHEMBL17783150 0.76 HTT (0.50) HTTTDP1PKMKMT2AMEN1
SCHEMBL4098953 0.76 IMPDH2 (0.52) HTTIMPDH2IMPDH1AAK1SMN1; SMN2
Bicarbonate SCHEMBL27883344 0.75 ALDH1A1 (0.44) HTTTDP1PKMKMT2AMEN1
SCHEMBL31061810 0.74 CYP19A1 (0.62) HTTTDP1PKMALPLKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8962834-B2 Modulators of amyloid beta HOFFMANN-LA ROCHE INC. (US) 2015-02-24 US disclosed
WO-2014079850-A1 SUBSTITUTED HETEROCYCLIC DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2014-05-30 WO disclosed
EP-2257541-B1 MODULATORS FOR AMYLOID BETA HOFFMANN LA ROCHE (CH) 2013-08-14 EP disclosed
US-20130190302-A1 MODULATORS OF AMYLOID BETA HOFFMANN-LA ROCHE INC. (US) 2013-07-25 US disclosed
EP-2257541-A1 MODULATORS FOR AMYLOID BETA F. Hoffmann-La Roche AG (CH) 2010-12-08 EP disclosed
US-20090215759-A1 MODULATORS FOR AMYLOID BETA HOFFMANN-LA ROCHE, INC. 2009-08-27 US disclosed
WO-2009103652-A1 MODULATORS FOR AMYLOID BETA F. HOFFMANN-LA ROCHE AG (CH) 2009-08-27 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 (2 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-20090215759-A1 MODULATORS FOR AMYLOID BETA APP, PSEN1, APOB HTT 22/4885IMPDH2 1397/4885IMPDH1 1067/4885
US-20130190302-A1 MODULATORS OF AMYLOID BETA APP, PSEN1, APOB HTT 19/4885IMPDH2 1430/4885IMPDH1 1072/4885

“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.