SCHEMBL4433443

SCHEMBL4433443

O=C(O)c1cc(F)ccc1Sc1ccc([N+](=O)[O-])cc1C(=O)O

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.52
TP53 P04637 1/20 0.49
HTT P42858 1/20 0.49
MAPT P10636 3/20 0.49
CYP3A4 P08684 1/20 0.49
ALOX15 P16050 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
TXNRD1 Q16881 1/20 0.49
TXNRD3 Q86VQ6 1/20 0.49
TXNRD2 Q9NNW7 1/20 0.49
KEAP1 Q14145 1/20 0.46
CTSV O60911 1/20 0.46
CTSL P07711 1/20 0.46
KMT2A Q03164 2/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
MEN1 O00255 1/20 0.43
GAA P10253 1/20 0.43
CDK2 P24941 1/20 0.43
KCNK2 O95069 1/20 0.42
KCNK10 P57789 1/20 0.42

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
SCHEMBL4437772 0.84 KEAP1 (0.57) ALDH1A1MAPTTDP1KEAP1KMT2A
SCHEMBL4438704 0.83 ALDH1A1 (0.46) ALDH1A1HTTMAPTTDP1TXNRD1
SCHEMBL4639794 0.81 ALDH1A1 (0.57) ALDH1A1TP53HTTMAPTCYP3A4
SCHEMBL4637151 0.81 APEX1 (0.54) ALDH1A1MAPTKMT2AMEN1GAA
SCHEMBL22720202 0.79 CTSV (0.68) ALDH1A1HTTMAPTCTSVCTSL
SCHEMBL3163381 0.79 PDE7A (0.65) ALDH1A1TP53HTTMAPTCYP3A4
SCHEMBL2763434 0.79 ALDH1A1 (0.50) ALDH1A1TP53HTTMAPTTDP1
SCHEMBL3464421 0.78 ALDH1A1 (0.54) ALDH1A1TP53HTTMAPTCYP3A4
SCHEMBL6553716 0.78 ALDH1A1 (0.58) ALDH1A1TP53HTTMAPTCYP3A4
SCHEMBL13631865 0.78 ALDH1A1 (0.54) ALDH1A1TP53HTTMAPTCYP3A4

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 ALDH1A1 844/4885TP53 3714/4885HTT 1363/4885

“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.