Sugi Predict

Sugi Predict / Compounds / SCHEMBL3608891

SCHEMBL3608891

SCHEMBL3608891

O=C(CCC1CCCCC1)Nc1c(Br)cc([N+](=O)[O-])cc1C(F)(F)F

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 5/20 0.49
▸ ALDH1A1 P00352 7/20 0.44
▸ GAA P10253 2/20 0.44
▸ MEN1 O00255 2/20 0.41
▸ KMT2A Q03164 2/20 0.41
▸ MAPT P10636 2/20 0.41
▸ TDP1 Q9NUW8 1/20 0.41
▸ ALPL P05186 2/20 0.41
▸ ALOX15 P16050 1/20 0.41
▸ NPC1 O15118 5/20 0.40
▸ RAB9A P51151 4/20 0.40
▸ HPGD P15428 1/20 0.40
▸ NFKB1 P19838 1/20 0.40
▸ NFKB2 Q00653 1/20 0.40
▸ RELA Q04206 1/20 0.40
▸ HSD17B10 Q99714 1/20 0.40
▸ HTT P42858 2/20 0.39
▸ PKM P14618 1/20 0.39
▸ NPSR1 Q6W5P4 1/20 0.39
▸ TP53 P04637 1/20 0.39

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
SCHEMBL3609244 0.82 ALPL (0.44) SMN1; SMN2ALDH1A1GAAMEN1KMT2A
SCHEMBL3600618 0.77 KCNJ11 (0.43) SMN1; SMN2ALDH1A1GAAKMT2AMAPT
SCHEMBL2437980 0.76 ALDH1A1 (0.47) SMN1; SMN2ALDH1A1GAAALPLALOX15
SCHEMBL30794497 0.76 ALDH1A1 (0.47) SMN1; SMN2ALDH1A1GAAALPLALOX15
SCHEMBL11855622 0.75 SMN1; SMN2 (0.41) SMN1; SMN2ALDH1A1GAAMEN1KMT2A
SCHEMBL1001118 0.75 NPC1 (0.47) SMN1; SMN2ALDH1A1GAAMEN1KMT2A
SCHEMBL30796693 0.74 ALDH1A1 (0.48) SMN1; SMN2ALDH1A1ALPLNPC1RAB9A
SCHEMBL2438542 0.74 ALDH1A1 (0.48) SMN1; SMN2ALDH1A1ALPLNPC1RAB9A
SCHEMBL25424903 0.72 MEN1 (0.39) SMN1; SMN2ALDH1A1GAAMEN1KMT2A
SCHEMBL30814192 0.71 UTS2R (0.43) SMN1; SMN2ALDH1A1GAAMEN1KMT2A

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100063044-A1 SUBSTITUTED ANILINE DERIVATIVES H. LUNDBECK A/S (DK) 2010-03-11 — — US disclosed
US-7601870-B2 Such as Hexanoic acid (4-bromo-2,6-dimethyl-phenyl)-amide; potassium channel modulators; epilepsy H. LUNDBECK A/S (DK) 2009-10-13 — — US disclosed
CN-101056845-A Substituted aniline derivatives LUNDBECK & CO AS H (DK) 2007-10-17 — — CN disclosed
EP-1791809-A1 SUBSTITUTED ANILINE DERIVATIVES H. LUNDBECK A/S (DK) 2007-06-06 — — EP disclosed
US-20060155121-A1 Substituted aniline derivatives H. LUNDBECK A/S (DK) 2006-07-13 — — US disclosed
WO-2006029623-A1 SUBSTITUTED ANILINE DERIVATIVES H. LUNDBECK A/S (DK) 2006-03-23 — — WO 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 (2 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-20100063044-A1 SUBSTITUTED ANILINE DERIVATIVES NDUFS3, NAT1, PRMT3 SMN1; SMN2 4052/4885ALDH1A1 206/4885GAA 3021/4885
US-20060155121-A1 Substituted aniline derivatives UGT2B7, NAT1, CYP1A2 SMN1; SMN2 1908/4885ALDH1A1 178/4885GAA 884/4885

“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.