SCHEMBL4446772

SCHEMBL4446772

O=[N+]([O-])c1ccc(Sc2ccc(F)cc2CBr)c(CBr)c1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 1/20 0.49
TXNRD3 Q86VQ6 1/20 0.49
TXNRD2 Q9NNW7 1/20 0.49
PDE7A Q13946 7/20 0.42
HSPB1 P04792 4/20 0.40
ALDH1A1 P00352 2/20 0.39
HIF1A Q16665 1/20 0.39
MAPT P10636 4/20 0.38
GAA P10253 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38
TDP1 Q9NUW8 2/20 0.37
MEN1 O00255 1/20 0.37
LMNA P02545 1/20 0.37
POLB P06746 1/20 0.37
KMT2A Q03164 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
PDE4B Q07343 1/20 0.37
PDE4D Q08499 1/20 0.37
PDE7B Q9NP56 1/20 0.37
ATM Q13315 1/20 0.37

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
SCHEMBL4444791 0.85 TXNRD1 (0.49) TXNRD1TXNRD3TXNRD2PDE7AHSPB1
SCHEMBL4440228 0.82 SLC6A2 (0.42) NPSR1ATM
SCHEMBL4446580 0.79 HSPB1 (0.56) HSPB1ALDH1A1HIF1AMAPTTDP1
SCHEMBL3688889 0.78 IDO1 (0.53) TXNRD1TXNRD3TXNRD2PDE7AALDH1A1
Bromide SCHEMBL4448369 0.77 IDO1 (0.52) TXNRD1TXNRD3TXNRD2PDE7AALDH1A1
SCHEMBL27794884 0.77 ALDH1A1 (0.42) TXNRD1TXNRD3TXNRD2HSPB1ALDH1A1
SCHEMBL830636 0.76 ALDH1A1 (0.56) ALDH1A1HIF1AMAPTGAATDP1
SCHEMBL29471963 0.76 ALDH1A1 (0.56) ALDH1A1HIF1AMAPTGAATDP1
SCHEMBL28466058 0.76 TXNRD1 (0.59) TXNRD1TXNRD3TXNRD2PDE7AALDH1A1
SCHEMBL11012280 0.75 PDE7A (0.48) TXNRD1TXNRD3TXNRD2PDE7AALDH1A1

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 3 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 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 TXNRD1 224/4885TXNRD3 167/4885TXNRD2 75/4885

“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.