Sugi Predict

Sugi Predict / Compounds / SCHEMBL4347240

SCHEMBL4347240

SCHEMBL4347240

CC1(C)O[C@H](CN(CC2CCCC2)S(=O)(=O)c2ccc3c(c2)OCO3)[C@H](Cc2ccc(O)cc2)N1C(=O)O

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.38
▸ SMN1; SMN2 Q16637 2/20 0.38
▸ TAS2R14 Q9NYV8 3/20 0.37
▸ TP53 P04637 1/20 0.37
▸ NPSR1 Q6W5P4 1/20 0.37
▸ HSD17B10 Q99714 1/20 0.37
▸ F2 P00734 2/20 0.36
▸ HPGD P15428 1/20 0.36
▸ PTGES O14684 2/20 0.35
▸ MEP1B Q16820 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ LMNA P02545 2/20 0.35
▸ MEN1 O00255 2/20 0.35
▸ KMT2A Q03164 2/20 0.35
▸ HTT P42858 1/20 0.35
▸ PSEN1 P49768 4/20 0.34
▸ PSEN2 P49810 4/20 0.34
▸ APH1B Q8WW43 4/20 0.34
▸ NCSTN Q92542 4/20 0.34
▸ APH1A Q96BI3 4/20 0.34

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
SCHEMBL4348436 0.90 TAS2R14 (0.38) ALDH1A1TAS2R14HPGDPTGESMEP1B
SCHEMBL4344331 0.89 SMN1; SMN2 (0.42) ALDH1A1SMN1; SMN2TAS2R14TP53NPSR1
SCHEMBL6060859 0.88 TAS2R14 (0.36) ALDH1A1SMN1; SMN2TAS2R14TP53NPSR1
SCHEMBL4347107 0.86 PTGS1 (0.38) ALDH1A1TAS2R14HSD17B10HPGDPTGES
SCHEMBL4344286 0.86 LMNA (0.44) ALDH1A1SMN1; SMN2TAS2R14NPSR1HPGD
SCHEMBL4353922 0.85 ADAM17 (0.37) ALDH1A1TAS2R14PTGESMEP1B
SCHEMBL13631058 0.84 ABCB1 (0.42) ALDH1A1SMN1; SMN2TAS2R14TP53NPSR1
SCHEMBL4347227 0.79 ADAMTS4 (0.46) ALDH1A1SMN1; SMN2TAS2R14HPGDMEP1B
SCHEMBL13617804 0.79 MEN1 (0.41) ALDH1A1SMN1; SMN2TAS2R14TP53NPSR1
SCHEMBL6061759 0.79 KMT2A (0.36) ALDH1A1SMN1; SMN2MAPTLMNAMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8455497-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-04 — — US disclosed
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2009-11-05 — — US disclosed
EP-1194404-B1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMA (US) 2006-05-03 — — EP disclosed
US-6878728-B1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICAL INCORPORATED (US) 2005-04-12 — — US disclosed
US-20040122000-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED. 2004-06-24 — — 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 (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-20040122000-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 ALDH1A1 1604/4885SMN1; SMN2 2568/4885TAS2R14 2211/4885
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE SPINT2, DNPEP, PRSS1 ALDH1A1 1604/4885SMN1; SMN2 2568/4885TAS2R14 2211/4885

“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.