SCHEMBL3687166

SCHEMBL3687166

N=C(N)SCc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])cc1COC(=S)NN

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 4/20 0.42
CYP1A2 P05177 4/20 0.42
CYP2D6 P10635 3/20 0.42
CYP2C9 P11712 2/20 0.42
ALOX15 P16050 2/20 0.42
IDO1 P14902 4/20 0.39
HTT P42858 3/20 0.39
ALDH1A1 P00352 4/20 0.38
LMNA P02545 4/20 0.38
SMN1; SMN2 Q16637 1/20 0.37
GAA P10253 1/20 0.35
HIF1A Q16665 1/20 0.35
CCR5 P51681 1/20 0.33
MAPT P10636 3/20 0.33
ALPG P10696 1/20 0.33
MEN1 O00255 1/20 0.33
TP53 P04637 1/20 0.33
MAPK1 P28482 1/20 0.33
RECQL P46063 1/20 0.33
KMT2A Q03164 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
Bromide SCHEMBL4442761 0.99 HPGD (0.41) HPGDCYP1A2CYP2D6CYP2C9ALOX15
SCHEMBL3680103 0.95 HPGD (0.41) HPGDCYP1A2CYP2D6CYP2C9ALOX15
SCHEMBL3690762 0.95 CYP1A2 (0.43) HPGDCYP1A2CYP2D6CYP2C9ALOX15
Bromide SCHEMBL4437755 0.94 HPGD (0.40) HPGDCYP1A2CYP2D6CYP2C9ALOX15
Bromide SCHEMBL4448815 0.94 CYP1A2 (0.42) HPGDCYP1A2CYP2D6CYP2C9ALOX15
SCHEMBL3687161 0.87 CYP1A2 (0.50) HPGDCYP1A2CYP2D6CYP2C9ALOX15
Bromide SCHEMBL4442756 0.86 IDO1 (0.50) HPGDCYP1A2CYP2D6CYP2C9ALOX15
SCHEMBL3691335 0.86 ALDH1A1 (0.43) HPGDCYP1A2CYP2D6ALOX15IDO1
Bromide SCHEMBL4438817 0.85 ALDH1A1 (0.42) HPGDCYP1A2CYP2D6ALOX15IDO1
SCHEMBL3688905 0.84 IDO1 (0.43) HPGDCYP1A2CYP2D6CYP2C9ALOX15

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 HPGD 575/4885CYP1A2 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.