SCHEMBL3680100

SCHEMBL3680100

N=C(N)SCc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1CSC(=N)N

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
IDO1 P14902 5/20 0.52
CYP1A2 P05177 4/20 0.50
HPGD P15428 3/20 0.50
CYP2D6 P10635 2/20 0.50
CYP2C9 P11712 2/20 0.50
ALOX15 P16050 1/20 0.50
HTT P42858 3/20 0.49
ALDH1A1 P00352 4/20 0.45
LMNA P02545 3/20 0.45
GAA P10253 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.44
PRMT1 Q99873 1/20 0.42
PDE7A Q13946 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
MAPT P10636 1/20 0.41
ALPG P10696 1/20 0.41
CYP2C19 P33261 1/20 0.41

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 SCHEMBL4437753 0.99 IDO1 (0.51) IDO1CYP1A2HPGDCYP2D6CYP2C9
SCHEMBL3687161 0.94 CYP1A2 (0.50) IDO1CYP1A2HPGDCYP2D6CYP2C9
Bromide SCHEMBL4442756 0.93 IDO1 (0.50) IDO1CYP1A2HPGDCYP2D6CYP2C9
SCHEMBL3687833 0.92 IDO1 (0.47) IDO1CYP1A2HPGDCYP2D6CYP2C9
SCHEMBL3690757 0.88 CYP1A2 (0.53) IDO1CYP1A2HPGDCYP2D6CYP2C9
SCHEMBL3680103 0.87 HPGD (0.41) IDO1CYP1A2HPGDCYP2D6CYP2C9
Bromide SCHEMBL4448810 0.87 IDO1 (0.53) IDO1CYP1A2HPGDCYP2D6CYP2C9
Bromide SCHEMBL4437755 0.87 HPGD (0.40) IDO1CYP1A2HPGDCYP2D6CYP2C9
SCHEMBL3691331 0.86 IDO1 (0.52) IDO1CYP1A2HPGDCYP2D6HTT
Bromide SCHEMBL4438813 0.85 IDO1 (0.51) IDO1CYP1A2HPGDCYP2D6HTT

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
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
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
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 71/4885HPGD 575/4885

“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.