SCHEMBL3688893

SCHEMBL3688893

N=C(N)SCc1cc(F)ccc1Sc1ccc([N+](=O)[O-])cc1COC(=S)NN

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IDO1 P14902 4/20 0.41
CYP1A2 P05177 5/20 0.37
CYP2D6 P10635 3/20 0.37
ALDH1A1 P00352 6/20 0.37
LMNA P02545 4/20 0.37
HPGD P15428 3/20 0.37
SMN1; SMN2 Q16637 3/20 0.35
HTT P42858 2/20 0.34
GAA P10253 1/20 0.34
TXNRD1 Q16881 1/20 0.34
TXNRD3 Q86VQ6 1/20 0.34
TXNRD2 Q9NNW7 1/20 0.34
MAPT P10636 3/20 0.34
MEN1 O00255 3/20 0.34
KMT2A Q03164 3/20 0.34
ALOX15 P16050 2/20 0.34
TP53 P04637 1/20 0.34
MAPK1 P28482 1/20 0.34
RECQL P46063 1/20 0.34
CACNA1C Q13936 1/20 0.34

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
Bromide SCHEMBL4448371 0.99 IDO1 (0.40) IDO1CYP1A2CYP2D6ALDH1A1LMNA
SCHEMBL3691335 0.87 ALDH1A1 (0.43) IDO1CYP1A2CYP2D6ALDH1A1LMNA
Bromide SCHEMBL4438817 0.86 ALDH1A1 (0.42) IDO1CYP1A2CYP2D6ALDH1A1LMNA
SCHEMBL3688889 0.86 IDO1 (0.53) IDO1CYP1A2CYP2D6ALDH1A1LMNA
Bromide SCHEMBL4448369 0.85 IDO1 (0.52) IDO1CYP1A2CYP2D6ALDH1A1LMNA
SCHEMBL3682038 0.84 LMNA (0.36) IDO1CYP1A2CYP2D6ALDH1A1LMNA
SCHEMBL3691252 0.83 ALDH1A1 (0.34) IDO1ALDH1A1GAAMEN1KMT2A
Bromide SCHEMBL4445152 0.82 ALDH1A1 (0.33) IDO1ALDH1A1GAAKMT2A
SCHEMBL3688652 0.82 PTGS2 (0.33) IDO1ALDH1A1MEN1KMT2A
SCHEMBL3687316 0.82 IDO1 (0.35) IDO1HTTMAPT

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
EP-2061754-A1 BIARYL AND BIHETEROARYL COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2009-05-27 EP claimed
WO-2008115999-A1 BIARYL AND BIHETEROARYL COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2008-09-25 WO claimed
US-20080234384-A1 BIARYL AND BIHETEROARYL COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2008-09-25 US claimed
WO-2010005851-A1 COMBINATION THERAPY FOR TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2010-01-14 WO disclosed
EP-2061754-A1 BIARYL AND BIHETEROARYL COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2009-05-27 EP disclosed
WO-2008115999-A1 BIARYL AND BIHETEROARYL COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2008-09-25 WO disclosed
US-20080234384-A1 BIARYL AND BIHETEROARYL COMPOUNDS USEFUL IN TREATING IRON DISORDERS XENON PHARMACEUTICALS INC. (CA) 2008-09-25 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 (1 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-20080234384-A1 BIARYL AND BIHETEROARYL COMPOUNDS USEFUL IN TREATING IRON DISORDERS FECH, SLC10A1, SLC40A1 IDO1 269/4885CYP1A2 71/4885CYP2D6 70/4885

“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.